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CHEMISTRY
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DEVELOPMENTS

1 Drugs in Development

1 Drugs in Development

Synopsis

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Chemistry

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Also known as: H3b-6545, 2052130-80-8, (e)-n,n-dimethyl-4-((2-((5-((z)-4,4,4-trifluoro-1-(3-fluoro-1h-indazol-5-yl)-2-phenylbut-1-en-1-yl)pyridin-2-yl)oxy)ethyl)amino)but-2-enamide, Schembl18261010, Schembl22718548, Ex-a2942

Molecular Formula

C₃₀H₂₉F₄N₅O₂

Molecular Weight

567.6 g/mol

InChI Key

JPFTZIJTXCHJNE-HMOQVRKWSA-N

1 2D Structure

H3B-6545

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide

2.1.2 InChI

InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24-

2.1.3 InChI Key

JPFTZIJTXCHJNE-HMOQVRKWSA-N

2.1.4 Canonical SMILES

CN(C)C(=O)C=CCNCCOC1=NC=C(C=C1)C(=C(CC(F)(F)F)C2=CC=CC=C2)C3=CC4=C(NN=C4C=C3)F

2.1.5 Isomeric SMILES

CN(C)C(=O)/C=C/CNCCOC1=NC=C(C=C1)/C(=C(/CC(F)(F)F)\C2=CC=CC=C2)/C3=CC4=C(NN=C4C=C3)F

2.2 Synonyms

2.2.1 MeSH Synonyms

1. ((2e)-n,n-dimethyl-4-((2-((5-((1z)-4,4,4-trifluoro-1-(3-fluoro-1h-indazol-5-yl)-2-phenylbut-1-en-1-yl)pyridin-2-yl)oxy)ethyl)amino)but-2-enamide) Hydrochloride Salt

2. H3b-6545

2.2.2 Depositor-Supplied Synonyms

1. H3b-6545

2. 2052130-80-8

3. (e)-n,n-dimethyl-4-((2-((5-((z)-4,4,4-trifluoro-1-(3-fluoro-1h-indazol-5-yl)-2-phenylbut-1-en-1-yl)pyridin-2-yl)oxy)ethyl)amino)but-2-enamide

4. Schembl18261010

5. Schembl22718548

6. Ex-a2942

7. Cid 124091040

8. Hy-112596

9. Cs-0047714

10. (2e)-n,n-dimethyl-4-{[2-({5-[(1z)-4,4,4-trifluoro-1-(3-fluoro-1h-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide

2.3 Create Date

2017-02-18

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₂₉F₄N₅O₂
Molecular Weight	567.6 g/mol
XLogP3	6.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	567.22573783 g/mol
Monoisotopic Mass	567.22573783 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	906
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1