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

C29H28F4N4O2 — CID 73336171

About N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-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-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 73336171) has the molecular formula C29H28F4N4O2 and a molecular weight of 540.56 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-(4-fluorooxan-4-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-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 73336171
• Molecular Formula: C29H28F4N4O2
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.21
• IUPAC Name: N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: CC1=C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C1
• InChI: InChI=1S/C29H28F4N4O2/c1-16-10-17(12-19(34)11-16)20-4-7-35-15-25(20)37-28(38)24-3-2-21(30)27(36-24)26-22(31)13-18(14-23(26)32)29(33)5-8-39-9-6-29/h2-4,7,11,13-15,17,19H,5-6,8-10,12,34H2,1H3,(H,37,38)/t17-,19+/m1/s1
• InChIKey: JBIQCWSBPNHGRC-MJGOQNOKSA-N
• XLogP: 5.94
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	5.94
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-(4-fluorooxan-4-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-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide (CID 73336171) is N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-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-(4-fluorooxan-4-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-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide is CC1=C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)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-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is JBIQCWSBPNHGRC-MJGOQNOKSA-N. The full InChI is InChI=1S/C29H28F4N4O2/c1-16-10-17(12-19(34)11-16)20-4-7-35-15-25(20)37-28(38)24-3-2-21(30)27(36-24)26-22(31)13-18(14-23(26)32)29(33)5-8-39-9-6-29/h2-4,7,11,13-15,17,19H,5-6,8-10,12,34H2,1H3,(H,37,38)/t17-,19+/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-(4-fluorooxan-4-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-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 5.94, 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-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 73336171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).