N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide

C26H25BrFN7O3 — CID 118622606

About N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide

N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide (PubChem CID 118622606) has the molecular formula C26H25BrFN7O3 and a molecular weight of 582.43 g/mol. Its IUPAC name is N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide
• PubChem CID: 118622606
• Molecular Formula: C26H25BrFN7O3
• Molecular Weight: 582.43 g/mol
• Exact Mass: 581.12
• IUPAC Name: N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide
• SMILES: O=C(Cc1ccccc1)Nc1ccn(CC(F)CCn2cc(C(=O)NCc3cc(Br)ccn3)nn2)c(=O)c1
• InChI: InChI=1S/C26H25BrFN7O3/c27-19-6-9-29-22(13-19)15-30-26(38)23-17-35(33-32-23)11-7-20(28)16-34-10-8-21(14-25(34)37)31-24(36)12-18-4-2-1-3-5-18/h1-6,8-10,13-14,17,20H,7,11-12,15-16H2,(H,30,38)(H,31,36)
• InChIKey: SFABUFOBIDKCMK-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 123.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.43
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide (CID 118622606) is N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide is O=C(Cc1ccccc1)Nc1ccn(CC(F)CCn2cc(C(=O)NCc3cc(Br)ccn3)nn2)c(=O)c1.

What is the InChIKey of N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide?

The InChIKey is SFABUFOBIDKCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFN7O3/c27-19-6-9-29-22(13-19)15-30-26(38)23-17-35(33-32-23)11-7-20(28)16-34-10-8-21(14-25(34)37)31-24(36)12-18-4-2-1-3-5-18/h1-6,8-10,13-14,17,20H,7,11-12,15-16H2,(H,30,38)(H,31,36).

What are the key properties of N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide?

N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide has a molecular weight of 582.43 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118622606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).