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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Chembl1187319, Pyrazole diamide, 29, Schembl12000432, Bdbm24650, Bdbm50368900, Db08141

Molecular Formula

C₁₆H₁₇F₂N₅O₂

Molecular Weight

349.34 g/mol

InChI Key

KOMNQBZWMCFDTQ-VIFPVBQESA-N

1 2D Structure

Pyrazole Diamide, 29

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(2,6-difluorobenzoyl)amino]-N-[(3S)-piperidin-3-yl]-1H-pyrazole-5-carboxamide

2.1.2 InChI

InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1

2.1.3 InChI Key

KOMNQBZWMCFDTQ-VIFPVBQESA-N

2.1.4 Canonical SMILES

C1CC(CNC1)NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3F)F

2.1.5 Isomeric SMILES

C1C[C@@H](CNC1)NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl1187319

2. Pyrazole Diamide, 29

3. Schembl12000432

4. Bdbm24650

5. Bdbm50368900

6. Db08141

7. Q27097371

8. 4-n-(2,6-difluorobenzene)-3-n-[(3s)-piperidin-3-yl]-1h-pyrazole-3,4-diamido

9. Lzd

2.3 Create Date

2008-08-07

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₇F₂N₅O₂
Molecular Weight	349.34 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	349.13503113 g/mol
Monoisotopic Mass	349.13503113 g/mol
Topological Polar Surface Area	98.9 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	485
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1