(12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C19H18F3N5O2 — CID 155341464

IUPAC(12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)C[C@@H](O)CC4)ccc1F
InChIInChI=1S/C19H18F3N5O2/c20-15-2-1-12(7-11(15)9-23)24-18(29)26-5-4-16-14(10-26)17-19(21,22)8-13(28)3-6-27(17)25-16/h1-2,7,13,28H,3-6,8,10H2,(H,24,29)/t13-/m0/s1
InChIKeyRCPIYTBMVJNGLX-ZDUSSCGKSA-N
MW405.38 g/mol
LogP2.73
Rot. Bonds1

About (12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341464) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is (12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341464
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name(12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)C[C@@H](O)CC4)ccc1F
InChIInChI=1S/C19H18F3N5O2/c20-15-2-1-12(7-11(15)9-23)24-18(29)26-5-4-16-14(10-26)17-19(21,22)8-13(28)3-6-27(17)25-16/h1-2,7,13,28H,3-6,8,10H2,(H,24,29)/t13-/m0/s1
InChIKeyRCPIYTBMVJNGLX-ZDUSSCGKSA-N
XLogP2.73
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,11R)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-11-(1-hydroxy-1-methyl-ethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341251
N-(3-cyano-4-fluoro-phenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341285
N-(3-cyano-4-fluoro-phenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341307
(5R,11S)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341316
N-(3-cyano-4-fluoro-phenyl)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341343
(12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341361
(5R,12R)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341371
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341390
(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341398
(5R,12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341419
(5R,11S)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341448
(5R,11R)-N-(3-cyano-4-fluoro-phenyl)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341449

Frequently Asked Questions

What is the IUPAC name of (12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341464) is (12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)C[C@@H](O)CC4)ccc1F.
What is the InChIKey of (12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is RCPIYTBMVJNGLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-15-2-1-12(7-11(15)9-23)24-18(29)26-5-4-16-14(10-26)17-19(21,22)8-13(28)3-6-27(17)25-16/h1-2,7,13,28H,3-6,8,10H2,(H,24,29)/t13-/m0/s1.
What are the key properties of (12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).