(5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H21F5N6O2 — CID 155341498

IUPAC(5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-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)Nc1ccnc(C(F)F)c1F)C(F)(F)CC[C@@](O)(CC#N)C3
InChIInChI=1S/C21H21F5N6O2/c1-11-8-14-12(17-21(25,26)4-3-20(34,5-6-27)10-32(17)30-14)9-31(11)19(33)29-13-2-7-28-16(15(13)22)18(23)24/h2,7,11,18,34H,3-5,8-10H2,1H3,(H,28,29,33)/t11-,20-/m1/s1
InChIKeyYSHRJVZJTFKNQB-BIBXISHDSA-N
MW484.43 g/mol
LogP3.86
Rot. Bonds3

About (5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341498) has the molecular formula C21H21F5N6O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is (5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-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,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341498
Molecular FormulaC21H21F5N6O2
Molecular Weight484.43 g/mol
Exact Mass484.16
IUPAC Name(5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-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)Nc1ccnc(C(F)F)c1F)C(F)(F)CC[C@@](O)(CC#N)C3
InChIInChI=1S/C21H21F5N6O2/c1-11-8-14-12(17-21(25,26)4-3-20(34,5-6-27)10-32(17)30-14)9-31(11)19(33)29-13-2-7-28-16(15(13)22)18(23)24/h2,7,11,18,34H,3-5,8-10H2,1H3,(H,28,29,33)/t11-,20-/m1/s1
InChIKeyYSHRJVZJTFKNQB-BIBXISHDSA-N
XLogP3.86
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-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,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341498) is (5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-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,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-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,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-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)Nc1ccnc(C(F)F)c1F)C(F)(F)CC[C@@](O)(CC#N)C3.
What is the InChIKey of (5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-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 YSHRJVZJTFKNQB-BIBXISHDSA-N. The full InChI is InChI=1S/C21H21F5N6O2/c1-11-8-14-12(17-21(25,26)4-3-20(34,5-6-27)10-32(17)30-14)9-31(11)19(33)29-13-2-7-28-16(15(13)22)18(23)24/h2,7,11,18,34H,3-5,8-10H2,1H3,(H,28,29,33)/t11-,20-/m1/s1.
What are the key properties of (5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-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 484.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-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 155341498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).