(11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H19F4N5O2 — CID 155352856

IUPAC(11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1c(F)ccc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@H](CO)C4)c1F
InChIInChI=1S/C20H19F4N5O2/c21-14-1-2-16(17(22)12(14)7-25)26-19(31)28-6-4-15-13(9-28)18-20(23,24)5-3-11(10-30)8-29(18)27-15/h1-2,11,30H,3-6,8-10H2,(H,26,31)/t11-/m0/s1
InChIKeyPSXVJGWCUIFQCN-NSHDSACASA-N
MW437.40 g/mol
LogP3.12
Rot. Bonds2

About (11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155352856) has the molecular formula C20H19F4N5O2 and a molecular weight of 437.40 g/mol. Its IUPAC name is (11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155352856
Molecular FormulaC20H19F4N5O2
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC Name(11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1c(F)ccc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@H](CO)C4)c1F
InChIInChI=1S/C20H19F4N5O2/c21-14-1-2-16(17(22)12(14)7-25)26-19(31)28-6-4-15-13(9-28)18-20(23,24)5-3-11(10-30)8-29(18)27-15/h1-2,11,30H,3-6,8-10H2,(H,26,31)/t11-/m0/s1
InChIKeyPSXVJGWCUIFQCN-NSHDSACASA-N
XLogP3.12
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155352856) is (11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is N#Cc1c(F)ccc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@H](CO)C4)c1F.
What is the InChIKey of (11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is PSXVJGWCUIFQCN-NSHDSACASA-N. The full InChI is InChI=1S/C20H19F4N5O2/c21-14-1-2-16(17(22)12(14)7-25)26-19(31)28-6-4-15-13(9-28)18-20(23,24)5-3-11(10-30)8-29(18)27-15/h1-2,11,30H,3-6,8-10H2,(H,26,31)/t11-/m0/s1.
What are the key properties of (11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 437.40 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-(3-cyano-2,4-difluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155352856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).