(1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate

C31H40FN7O3 — CID 169052357

About (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate

(1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate (PubChem CID 169052357) has the molecular formula C31H40FN7O3 and a molecular weight of 577.71 g/mol. Its IUPAC name is (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
• PubChem CID: 169052357
• Molecular Formula: C31H40FN7O3
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.32
• IUPAC Name: (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
• SMILES: CC(C)c1cc(F)ncc1C(=O)Nc1cc(-n2cc(C(=O)OCC3(C)CCCCC3)nn2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C31H40FN7O3/c1-21(2)23-17-28(32)33-18-24(23)29(40)34-25-16-22(8-9-27(25)38-14-12-37(4)13-15-38)39-19-26(35-36-39)30(41)42-20-31(3)10-6-5-7-11-31/h8-9,16-19,21H,5-7,10-15,20H2,1-4H3,(H,34,40)
• InChIKey: DABDUZZIVNEQAD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?

The IUPAC name of (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate (CID 169052357) is (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate.

What is the SMILES notation for (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?

The canonical SMILES for (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate is CC(C)c1cc(F)ncc1C(=O)Nc1cc(-n2cc(C(=O)OCC3(C)CCCCC3)nn2)ccc1N1CCN(C)CC1.

What is the InChIKey of (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?

The InChIKey is DABDUZZIVNEQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7O3/c1-21(2)23-17-28(32)33-18-24(23)29(40)34-25-16-22(8-9-27(25)38-14-12-37(4)13-15-38)39-19-26(35-36-39)30(41)42-20-31(3)10-6-5-7-11-31/h8-9,16-19,21H,5-7,10-15,20H2,1-4H3,(H,34,40).

What are the key properties of (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?

(1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate has a molecular weight of 577.71 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 169052357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).