2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide

C26H31FN6O4 — CID 134473934

About 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide

2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide (PubChem CID 134473934) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
• PubChem CID: 134473934
• Molecular Formula: C26H31FN6O4
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
• SMILES: COc1ccc(NC(=O)c2cc(F)c(-n3nc4n(c3=O)CCCC4)cc2O[C@@H](C)C2CCCCC2)nn1
• InChI: InChI=1S/C26H31FN6O4/c1-16(17-8-4-3-5-9-17)37-21-15-20(33-26(35)32-13-7-6-10-23(32)31-33)19(27)14-18(21)25(34)28-22-11-12-24(36-2)30-29-22/h11-12,14-17H,3-10,13H2,1-2H3,(H,28,29,34)/t16-/m0/s1
• InChIKey: BHKDKVGQTWMLGC-INIZCTEOSA-N
• XLogP: 3.91
• TPSA: 113.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?

The IUPAC name of 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide (CID 134473934) is 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide.

What is the SMILES notation for 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?

The canonical SMILES for 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide is COc1ccc(NC(=O)c2cc(F)c(-n3nc4n(c3=O)CCCC4)cc2O[C@@H](C)C2CCCCC2)nn1.

What is the InChIKey of 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?

The InChIKey is BHKDKVGQTWMLGC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-16(17-8-4-3-5-9-17)37-21-15-20(33-26(35)32-13-7-6-10-23(32)31-33)19(27)14-18(21)25(34)28-22-11-12-24(36-2)30-29-22/h11-12,14-17H,3-10,13H2,1-2H3,(H,28,29,34)/t16-/m0/s1.

What are the key properties of 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?

2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide has a molecular weight of 510.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-cyclohexylethoxy]-5-fluoro-N-(6-methoxypyridazin-3-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide is sourced from PubChem (CID 134473934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).