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

C26H33FN6O3 — CID 142335872

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

2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide (PubChem CID 142335872) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-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]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
• PubChem CID: 142335872
• Molecular Formula: C26H33FN6O3
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.26
• IUPAC Name: 2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
• SMILES: Cc1cn(C)nc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)C1CCCCC1
• InChI: InChI=1S/C26H33FN6O3/c1-16-15-31(3)30-24(16)28-25(34)19-13-20(27)21(33-26(35)32-12-8-7-11-23(32)29-33)14-22(19)36-17(2)18-9-5-4-6-10-18/h13-15,17-18H,4-12H2,1-3H3,(H,28,30,34)/t17-/m0/s1
• InChIKey: UMSXHVFVVQCQHH-KRWDZBQOSA-N
• XLogP: 4.15
• TPSA: 95.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-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]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide (CID 142335872) is 2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-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]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-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]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide is Cc1cn(C)nc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)C1CCCCC1.

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

The InChIKey is UMSXHVFVVQCQHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-16-15-31(3)30-24(16)28-25(34)19-13-20(27)21(33-26(35)32-12-8-7-11-23(32)29-33)14-22(19)36-17(2)18-9-5-4-6-10-18/h13-15,17-18H,4-12H2,1-3H3,(H,28,30,34)/t17-/m0/s1.

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

2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide has a molecular weight of 496.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide is sourced from PubChem (CID 142335872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).