N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide

C27H25F3N4O2 — CID 73336265

About N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 73336265) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 73336265
• Molecular Formula: C27H25F3N4O2
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.19
• IUPAC Name: N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: CC1=C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4COC4)cc3F)n2)C1
• InChI: InChI=1S/C27H25F3N4O2/c1-14-6-16(8-18(31)7-14)19-4-5-32-11-24(19)34-27(35)23-3-2-20(28)26(33-23)25-21(29)9-15(10-22(25)30)17-12-36-13-17/h2-5,7,9-11,16-18H,6,8,12-13,31H2,1H3,(H,34,35)/t16-,18+/m1/s1
• InChIKey: KZXACBOZZKMCOZ-AEFFLSMTSA-N
• XLogP: 5.08
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
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,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide (CID 73336265) is N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide is CC1=C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4COC4)cc3F)n2)C1.

What is the InChIKey of N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is KZXACBOZZKMCOZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-14-6-16(8-18(31)7-14)19-4-5-32-11-24(19)34-27(35)23-3-2-20(28)26(33-23)25-21(29)9-15(10-22(25)30)17-12-36-13-17/h2-5,7,9-11,16-18H,6,8,12-13,31H2,1H3,(H,34,35)/t16-,18+/m1/s1.

What are the key properties of N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide?

N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 73336265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).