[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone

C27H19F3N6O — CID 50939485

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(-c6cccc(C(F)(F)F)c6)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C27H19F3N6O/c1-14-33-21-8-7-19(12-23(21)34-14)36-26(31)20(13-32-36)25(37)24-11-17-6-5-16(10-22(17)35-24)15-3-2-4-18(9-15)27(28,29)30/h2-13,35H,31H2,1H3,(H,33,34)
InChIKeyQRNIDLJCQJRXOX-UHFFFAOYSA-N
MW500.48 g/mol
LogP6.04
Rot. Bonds4

About [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone (PubChem CID 50939485) has the molecular formula C27H19F3N6O and a molecular weight of 500.48 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone
PubChem CID50939485
Molecular FormulaC27H19F3N6O
Molecular Weight500.48 g/mol
Exact Mass500.16
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(-c6cccc(C(F)(F)F)c6)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C27H19F3N6O/c1-14-33-21-8-7-19(12-23(21)34-14)36-26(31)20(13-32-36)25(37)24-11-17-6-5-16(10-22(17)35-24)15-3-2-4-18(9-15)27(28,29)30/h2-13,35H,31H2,1H3,(H,33,34)
InChIKeyQRNIDLJCQJRXOX-UHFFFAOYSA-N
XLogP6.04
TPSA105.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone (CID 50939485) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone is Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(-c6cccc(C(F)(F)F)c6)cc5[nH]4)c3N)cc2[nH]1.
What is the InChIKey of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone?
The InChIKey is QRNIDLJCQJRXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O/c1-14-33-21-8-7-19(12-23(21)34-14)36-26(31)20(13-32-36)25(37)24-11-17-6-5-16(10-22(17)35-24)15-3-2-4-18(9-15)27(28,29)30/h2-13,35H,31H2,1H3,(H,33,34).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone has a molecular weight of 500.48 g/mol, XLogP of 6.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 50939485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).