N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide

C37H33F2N5O4 — CID 58263731

About N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide

N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 58263731) has the molecular formula C37H33F2N5O4 and a molecular weight of 649.70 g/mol. Its IUPAC name is N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide
• PubChem CID: 58263731
• Molecular Formula: C37H33F2N5O4
• Molecular Weight: 649.70 g/mol
• Exact Mass: 649.25
• IUPAC Name: N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide
• SMILES: COC1CCC(C(=O)Nc2cc(-c3cc(COc4cccc(C(=O)c5cccnc5F)c4)nc(Nc4ccc(F)cc4)c3)ccn2)CC1
• InChI: InChI=1S/C37H33F2N5O4/c1-47-30-13-7-23(8-14-30)37(46)44-33-20-24(15-17-40-33)26-18-29(43-34(21-26)42-28-11-9-27(38)10-12-28)22-48-31-5-2-4-25(19-31)35(45)32-6-3-16-41-36(32)39/h2-6,9-12,15-21,23,30H,7-8,13-14,22H2,1H3,(H,42,43)(H,40,44,46)
• InChIKey: KNSCXYGRJMVGKM-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide?

The IUPAC name of N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide (CID 58263731) is N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide.

What is the SMILES notation for N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide?

The canonical SMILES for N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)Nc2cc(-c3cc(COc4cccc(C(=O)c5cccnc5F)c4)nc(Nc4ccc(F)cc4)c3)ccn2)CC1.

What is the InChIKey of N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide?

The InChIKey is KNSCXYGRJMVGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N5O4/c1-47-30-13-7-23(8-14-30)37(46)44-33-20-24(15-17-40-33)26-18-29(43-34(21-26)42-28-11-9-27(38)10-12-28)22-48-31-5-2-4-25(19-31)35(45)32-6-3-16-41-36(32)39/h2-6,9-12,15-21,23,30H,7-8,13-14,22H2,1H3,(H,42,43)(H,40,44,46).

What are the key properties of N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide?

N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 649.70 g/mol, XLogP of 7.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-fluoroanilino)-6-[[3-(2-fluoropyridine-3-carbonyl)phenoxy]methyl]-4-pyridinyl]-2-pyridinyl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 58263731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).