5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide

C33H43ClF2N10O3 — CID 169052371

About 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide

5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide (PubChem CID 169052371) has the molecular formula C33H43ClF2N10O3 and a molecular weight of 701.22 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide
• PubChem CID: 169052371
• Molecular Formula: C33H43ClF2N10O3
• Molecular Weight: 701.22 g/mol
• Exact Mass: 700.32
• IUPAC Name: 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide
• SMILES: Nc1cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C3CCCCC3)CC2)c(C(F)F)nc1Cl
• InChI: InChI=1S/C33H43ClF2N10O3/c34-30-25(37)20-24(29(40-30)31(35)36)32(47)39-26-19-23(7-8-28(26)45-13-11-44(12-14-45)22-5-2-1-3-6-22)46-21-27(41-42-46)33(48)38-9-4-10-43-15-17-49-18-16-43/h7-8,19-22,31H,1-6,9-18,37H2,(H,38,48)(H,39,47)
• InChIKey: SBBNERRYNMUOCX-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 146.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.22
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide (CID 169052371) is 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide is Nc1cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C3CCCCC3)CC2)c(C(F)F)nc1Cl.

What is the InChIKey of 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide?

The InChIKey is SBBNERRYNMUOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClF2N10O3/c34-30-25(37)20-24(29(40-30)31(35)36)32(47)39-26-19-23(7-8-28(26)45-13-11-44(12-14-45)22-5-2-1-3-6-22)46-21-27(41-42-46)33(48)38-9-4-10-43-15-17-49-18-16-43/h7-8,19-22,31H,1-6,9-18,37H2,(H,38,48)(H,39,47).

What are the key properties of 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide?

5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide has a molecular weight of 701.22 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 169052371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).