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

C29H26F3N5O2 — CID 91937582

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

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-pyridin-2-yloxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 91937582) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-pyridin-2-yloxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-pyridin-2-yloxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 91937582
• Molecular Formula: C29H26F3N5O2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.20
• IUPAC Name: N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-pyridin-2-yloxycyclohexyl]-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]1Oc1ccccn1
• InChI: InChI=1S/C29H26F3N5O2/c1-16-13-17(14-22(33)28(16)39-25-7-2-3-11-35-25)18-10-12-34-15-24(18)37-29(38)23-9-8-21(32)27(36-23)26-19(30)5-4-6-20(26)31/h2-12,15-17,22,28H,13-14,33H2,1H3,(H,37,38)/t16-,17+,22+,28-/m0/s1
• InChIKey: ROWCDUKNAFYOMJ-VEAWDGRHSA-N
• XLogP: 5.50
• TPSA: 103.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-pyridin-2-yloxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 91937582) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-pyridin-2-yloxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

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

The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-pyridin-2-yloxycyclohexyl]-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]1Oc1ccccn1.

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

The InChIKey is ROWCDUKNAFYOMJ-VEAWDGRHSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-16-13-17(14-22(33)28(16)39-25-7-2-3-11-35-25)18-10-12-34-15-24(18)37-29(38)23-9-8-21(32)27(36-23)26-19(30)5-4-6-20(26)31/h2-12,15-17,22,28H,13-14,33H2,1H3,(H,37,38)/t16-,17+,22+,28-/m0/s1.

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

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-pyridin-2-yloxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 533.55 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-pyridin-2-yloxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).