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CAS 1950587-17-3

Evonik

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Fishfa Biogenics: Renowned Manufacturer, & Exporter of Tacrolimus & Mupirocin API.

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xyz-pharma-m-2024-10-07

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Transo-Pharm GmbH works globally to supply Active Pharmaceutical Ingredients adhering to the highest quality & GMP standards.

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xyz-pharma-m-2024-10-07

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CHEMISTRY

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Chemistry

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Also known as: 1950587-17-3, 1-amino-n-(6-cyano-5-(trifluoromethyl)pyridin-3-yl)cyclobutane-1-carboxamide, 1-amino-n-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]cyclobutane-1-carboxamide, Schembl17853316, Tvowjvssbfmcfc-uhfffaoysa-n, As-77532

Molecular Formula

C₁₂H₁₁F₃N₄O

Molecular Weight

284.24 g/mol

InChI Key

TVOWJVSSBFMCFC-UHFFFAOYSA-N

CAS 1950587-17-3

1 2D Structure

CAS 1950587-17-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-amino-N-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]cyclobutane-1-carboxamide

2.1.2 InChI

InChI=1S/C12H11F3N4O/c13-12(14,15)8-4-7(6-18-9(8)5-16)19-10(20)11(17)2-1-3-11/h4,6H,1-3,17H2,(H,19,20)

2.1.3 InChI Key

TVOWJVSSBFMCFC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(C1)(C(=O)NC2=CC(=C(N=C2)C#N)C(F)(F)F)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1950587-17-3

2. 1-amino-n-(6-cyano-5-(trifluoromethyl)pyridin-3-yl)cyclobutane-1-carboxamide

3. 1-amino-n-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]cyclobutane-1-carboxamide

4. Schembl17853316

5. Tvowjvssbfmcfc-uhfffaoysa-n

6. As-77532

7. D94409

8. 1-amino-n-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]cyclobutanecarboxamide

2.3 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₁F₃N₄O
Molecular Weight	284.24 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	91.8
Heavy Atom Count	20
Formal Charge	0
Complexity	438
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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