N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C30H31F3N4O2 — CID 70655697

About N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 70655697) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 70655697
• Molecular Formula: C30H31F3N4O2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• SMILES: C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(C4C=CCC4)c3F)n2)C[C@@H](N)[C@]1(C)O
• InChI: InChI=1S/C30H31F3N4O2/c1-16-13-18(14-25(34)30(16,2)39)19-11-12-35-15-24(19)37-29(38)23-10-9-22(32)28(36-23)26-21(31)8-7-20(27(26)33)17-5-3-4-6-17/h3,5,7-12,15-18,25,39H,4,6,13-14,34H2,1-2H3,(H,37,38)/t16-,17?,18+,25+,30+/m0/s1
• InChIKey: MBDVWOOSEFUHMT-WCJILZCBSA-N
• XLogP: 5.84
• TPSA: 101.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 70655697) is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(C4C=CCC4)c3F)n2)C[C@@H](N)[C@]1(C)O.

What is the InChIKey of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The InChIKey is MBDVWOOSEFUHMT-WCJILZCBSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-16-13-18(14-25(34)30(16,2)39)19-11-12-35-15-24(19)37-29(38)23-10-9-22(32)28(36-23)26-21(31)8-7-20(27(26)33)17-5-3-4-6-17/h3,5,7-12,15-18,25,39H,4,6,13-14,34H2,1-2H3,(H,37,38)/t16-,17?,18+,25+,30+/m0/s1.

What are the key properties of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70655697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).