1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide

C33H35F3N6O3 — CID 24797387

IUPAC1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1
InChIInChI=1S/C33H35F3N6O3/c1-19(2)15-16-37-31(44)21-8-14-28-27(18-21)38-32(42(28)22-9-11-23(43)12-10-22)39-30-25-17-20(7-13-26(25)40-41-30)24-5-3-4-6-29(24)45-33(34,35)36/h3-8,13-14,17-19,22-23,43H,9-12,15-16H2,1-2H3,(H,37,44)(H2,38,39,40,41)
InChIKeyQZMAOGLWCNTFCG-UHFFFAOYSA-N
MW620.68 g/mol
LogP7.47
Rot. Bonds9

About 1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide

1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide (PubChem CID 24797387) has the molecular formula C33H35F3N6O3 and a molecular weight of 620.68 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide
PubChem CID24797387
Molecular FormulaC33H35F3N6O3
Molecular Weight620.68 g/mol
Exact Mass620.27
IUPAC Name1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1
InChIInChI=1S/C33H35F3N6O3/c1-19(2)15-16-37-31(44)21-8-14-28-27(18-21)38-32(42(28)22-9-11-23(43)12-10-22)39-30-25-17-20(7-13-26(25)40-41-30)24-5-3-4-6-29(24)45-33(34,35)36/h3-8,13-14,17-19,22-23,43H,9-12,15-16H2,1-2H3,(H,37,44)(H2,38,39,40,41)
InChIKeyQZMAOGLWCNTFCG-UHFFFAOYSA-N
XLogP7.47
TPSA117.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide (CID 24797387) is 1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is QZMAOGLWCNTFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O3/c1-19(2)15-16-37-31(44)21-8-14-28-27(18-21)38-32(42(28)22-9-11-23(43)12-10-22)39-30-25-17-20(7-13-26(25)40-41-30)24-5-3-4-6-29(24)45-33(34,35)36/h3-8,13-14,17-19,22-23,43H,9-12,15-16H2,1-2H3,(H,37,44)(H2,38,39,40,41).
What are the key properties of 1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide?
1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 620.68 g/mol, XLogP of 7.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 24797387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).