4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

C27H26N6O — CID 158914878

About 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide (PubChem CID 158914878) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
• PubChem CID: 158914878
• Molecular Formula: C27H26N6O
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.22
• IUPAC Name: 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
• SMILES: O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2ccc(CC3CCC3)nc2)ccn1
• InChI: InChI=1S/C27H26N6O/c34-27(31-23-6-2-5-20(14-23)26-32-30-17-33(26)24-9-10-24)25-15-19(11-12-28-25)21-7-8-22(29-16-21)13-18-3-1-4-18/h2,5-8,11-12,14-18,24H,1,3-4,9-10,13H2,(H,31,34)
• InChIKey: MKBKYPRHIADQOW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide (CID 158914878) is 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide is O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2ccc(CC3CCC3)nc2)ccn1.

What is the InChIKey of 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

The InChIKey is MKBKYPRHIADQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c34-27(31-23-6-2-5-20(14-23)26-32-30-17-33(26)24-9-10-24)25-15-19(11-12-28-25)21-7-8-22(29-16-21)13-18-3-1-4-18/h2,5-8,11-12,14-18,24H,1,3-4,9-10,13H2,(H,31,34).

What are the key properties of 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 158914878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).