N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

C₂₆H₂₈F₃N₇O₂ — CID 157042111

About N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157042111) has the molecular formula C₂₆H₂₈F₃N₇O₂ and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 157042111
• Molecular Formula: C₂₆H₂₈F₃N₇O₂
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)n(CC5CCCCC5)n4)n(C)c3c2)ccn1
• InChI: InChI=1S/C26H28F3N7O2/c1-16(37)31-23-13-19(10-11-30-23)38-18-8-9-20-21(12-18)35(2)25(32-20)33-24-14-22(26(27,28)29)36(34-24)15-17-6-4-3-5-7-17/h8-14,17H,3-7,15H2,1-2H3,(H,30,31,37)(H,32,33,34)
• InChIKey: INQSMZHIFDFIOV-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 157042111) is N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)n(CC5CCCCC5)n4)n(C)c3c2)ccn1.

What is the InChIKey of N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

The InChIKey is INQSMZHIFDFIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-16(37)31-23-13-19(10-11-30-23)38-18-8-9-20-21(12-18)35(2)25(32-20)33-24-14-22(26(27,28)29)36(34-24)15-17-6-4-3-5-7-17/h8-14,17H,3-7,15H2,1-2H3,(H,30,31,37)(H,32,33,34).

What are the key properties of N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 527.55 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157042111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157042111 — identifiers, structure, computed properties (public domain)

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