N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide

C29H30F3N7O3 — CID 91937590

About N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 91937590) has the molecular formula C29H30F3N7O3 and a molecular weight of 581.60 g/mol. Its IUPAC name is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 91937590
• Molecular Formula: C29H30F3N7O3
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.24
• IUPAC Name: N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C29H30F3N7O3/c1-16-11-17(12-23(33)28(16)39-8-7-35-38-39)19-5-6-34-15-25(19)37-29(40)24-4-3-20(30)27(36-24)26-21(31)13-18(14-22(26)32)42-10-9-41-2/h3-8,13-17,23,28H,9-12,33H2,1-2H3,(H,37,40)/t16-,17?,23+,28-/m0/s1
• InChIKey: WYFWPBSKKJQUBK-WBKNDOLQSA-N
• XLogP: 4.51
• TPSA: 130.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide (CID 91937590) is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide is COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1.

What is the InChIKey of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is WYFWPBSKKJQUBK-WBKNDOLQSA-N. The full InChI is InChI=1S/C29H30F3N7O3/c1-16-11-17(12-23(33)28(16)39-8-7-35-38-39)19-5-6-34-15-25(19)37-29(40)24-4-3-20(30)27(36-24)26-21(31)13-18(14-22(26)32)42-10-9-41-2/h3-8,13-17,23,28H,9-12,33H2,1-2H3,(H,37,40)/t16-,17?,23+,28-/m0/s1.

What are the key properties of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 581.60 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).