N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C24H22F3N7O — CID 91937561

About N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 91937561) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 91937561
• Molecular Formula: C24H22F3N7O
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.18
• IUPAC Name: N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• SMILES: C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C24H22F3N7O/c1-12-9-13(10-18(28)22(12)33-34-29)14-7-8-30-11-20(14)32-24(35)19-6-5-17(27)23(31-19)21-15(25)3-2-4-16(21)26/h2-8,11-13,18,22H,9-10,28H2,1H3,(H,32,35)/t12-,13+,18+,22-/m0/s1
• InChIKey: ITZFJBWSRFGJFS-AMWSZZEWSA-N
• XLogP: 5.33
• TPSA: 129.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 91937561) is N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1N=[N+]=[N-].

What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The InChIKey is ITZFJBWSRFGJFS-AMWSZZEWSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-12-9-13(10-18(28)22(12)33-34-29)14-7-8-30-11-20(14)32-24(35)19-6-5-17(27)23(31-19)21-15(25)3-2-4-16(21)26/h2-8,11-13,18,22H,9-10,28H2,1H3,(H,32,35)/t12-,13+,18+,22-/m0/s1.

What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 481.48 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).