6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide

C29H34F2N10O4 — CID 169052501

About 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide

6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 169052501) has the molecular formula C29H34F2N10O4 and a molecular weight of 624.65 g/mol. Its IUPAC name is 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 169052501
• Molecular Formula: C29H34F2N10O4
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.27
• IUPAC Name: 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(C#N)cc2OC(F)F)CC1
• InChI: InChI=1S/C29H34F2N10O4/c1-38-7-9-40(10-8-38)25-4-3-21(16-23(25)35-27(42)22-18-34-20(17-32)15-26(22)45-29(30)31)41-19-24(36-37-41)28(43)33-5-2-6-39-11-13-44-14-12-39/h3-4,15-16,18-19,29H,2,5-14H2,1H3,(H,33,43)(H,35,42)
• InChIKey: LFEQMBPLHOCFLU-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 153.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide (CID 169052501) is 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide is CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(C#N)cc2OC(F)F)CC1.

What is the InChIKey of 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is LFEQMBPLHOCFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N10O4/c1-38-7-9-40(10-8-38)25-4-3-21(16-23(25)35-27(42)22-18-34-20(17-32)15-26(22)45-29(30)31)41-19-24(36-37-41)28(43)33-5-2-6-39-11-13-44-14-12-39/h3-4,15-16,18-19,29H,2,5-14H2,1H3,(H,33,43)(H,35,42).

What are the key properties of 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide?

6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 624.65 g/mol, XLogP of 1.59, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-4-(difluoromethoxy)-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 169052501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).