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

C27H26N6O — CID 58102998

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

N-[3-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 58102998) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[3-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide
• PubChem CID: 58102998
• Molecular Formula: C27H26N6O
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.22
• IUPAC Name: N-[3-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide
• SMILES: C[C@@H](C1CC1)n1cnnc1-c1cccc(NC(=O)c2cc(-c3ccc(C4CC4)nc3)ccn2)c1
• InChI: InChI=1S/C27H26N6O/c1-17(18-5-6-18)33-16-30-32-26(33)21-3-2-4-23(13-21)31-27(34)25-14-20(11-12-28-25)22-9-10-24(29-15-22)19-7-8-19/h2-4,9-19H,5-8H2,1H3,(H,31,34)/t17-/m0/s1
• InChIKey: BVOBNMVXPBIOMV-KRWDZBQOSA-N
• XLogP: 5.50
• 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	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide (CID 58102998) is N-[3-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide.

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

The canonical SMILES for N-[3-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide is C[C@@H](C1CC1)n1cnnc1-c1cccc(NC(=O)c2cc(-c3ccc(C4CC4)nc3)ccn2)c1.

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

The InChIKey is BVOBNMVXPBIOMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26N6O/c1-17(18-5-6-18)33-16-30-32-26(33)21-3-2-4-23(13-21)31-27(34)25-14-20(11-12-28-25)22-9-10-24(29-15-22)19-7-8-19/h2-4,9-19H,5-8H2,1H3,(H,31,34)/t17-/m0/s1.

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

N-[3-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 58102998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).