N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide

C33H38FN7O2 — CID 176972470

About N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide

N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide (PubChem CID 176972470) has the molecular formula C33H38FN7O2 and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 176972470
• Molecular Formula: C33H38FN7O2
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.31
• IUPAC Name: N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide
• SMILES: CC(C)Cn1cc(CN2CCCCC2)cc(C(=O)Nc2cc(-c3ccc(F)cc3-c3nncn3C)cc(C3CC3)n2)c1=O
• InChI: InChI=1S/C33H38FN7O2/c1-21(2)17-41-19-22(18-40-11-5-4-6-12-40)13-28(33(41)43)32(42)37-30-15-24(14-29(36-30)23-7-8-23)26-10-9-25(34)16-27(26)31-38-35-20-39(31)3/h9-10,13-16,19-21,23H,4-8,11-12,17-18H2,1-3H3,(H,36,37,42)
• InChIKey: IXGSXZHUDKTBOR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide (CID 176972470) is N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide is CC(C)Cn1cc(CN2CCCCC2)cc(C(=O)Nc2cc(-c3ccc(F)cc3-c3nncn3C)cc(C3CC3)n2)c1=O.

What is the InChIKey of N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide?

The InChIKey is IXGSXZHUDKTBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN7O2/c1-21(2)17-41-19-22(18-40-11-5-4-6-12-40)13-28(33(41)43)32(42)37-30-15-24(14-29(36-30)23-7-8-23)26-10-9-25(34)16-27(26)31-38-35-20-39(31)3/h9-10,13-16,19-21,23H,4-8,11-12,17-18H2,1-3H3,(H,36,37,42).

What are the key properties of N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide?

N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 176972470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).