(5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H20F3N5O2 — CID 155341316

IUPAC(5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)CC[C@H](O)C3
InChIInChI=1S/C20H20F3N5O2/c1-11-6-17-15(18-20(22,23)5-4-14(29)9-28(18)26-17)10-27(11)19(30)25-13-2-3-16(21)12(7-13)8-24/h2-3,7,11,14,29H,4-6,9-10H2,1H3,(H,25,30)/t11-,14+/m1/s1
InChIKeyAVLWRSJNLZQIQH-RISCZKNCSA-N
MW419.41 g/mol
LogP3.12
Rot. Bonds1

About (5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341316) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is (5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341316
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name(5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)CC[C@H](O)C3
InChIInChI=1S/C20H20F3N5O2/c1-11-6-17-15(18-20(22,23)5-4-14(29)9-28(18)26-17)10-27(11)19(30)25-13-2-3-16(21)12(7-13)8-24/h2-3,7,11,14,29H,4-6,9-10H2,1H3,(H,25,30)/t11-,14+/m1/s1
InChIKeyAVLWRSJNLZQIQH-RISCZKNCSA-N
XLogP3.12
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341316) is (5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)CC[C@H](O)C3.
What is the InChIKey of (5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is AVLWRSJNLZQIQH-RISCZKNCSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-11-6-17-15(18-20(22,23)5-4-14(29)9-28(18)26-17)10-27(11)19(30)25-13-2-3-16(21)12(7-13)8-24/h2-3,7,11,14,29H,4-6,9-10H2,1H3,(H,25,30)/t11-,14+/m1/s1.
What are the key properties of (5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).