1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one

C23H23F3N4O — CID 122520253

IUPAC1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one
SMILESCc1c(Cn2c(=O)n(C3CC3)c3ccccc32)n(CCCC(F)(F)F)c2ccncc12
InChIInChI=1S/C23H23F3N4O/c1-15-17-13-27-11-9-18(17)28(12-4-10-23(24,25)26)21(15)14-29-19-5-2-3-6-20(19)30(22(29)31)16-7-8-16/h2-3,5-6,9,11,13,16H,4,7-8,10,12,14H2,1H3
InChIKeyIHJHGKDSMVTKKY-UHFFFAOYSA-N
MW428.46 g/mol
LogP5.19
Rot. Bonds6

About 1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one

1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one (PubChem CID 122520253) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one
PubChem CID122520253
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one
SMILESCc1c(Cn2c(=O)n(C3CC3)c3ccccc32)n(CCCC(F)(F)F)c2ccncc12
InChIInChI=1S/C23H23F3N4O/c1-15-17-13-27-11-9-18(17)28(12-4-10-23(24,25)26)21(15)14-29-19-5-2-3-6-20(19)30(22(29)31)16-7-8-16/h2-3,5-6,9,11,13,16H,4,7-8,10,12,14H2,1H3
InChIKeyIHJHGKDSMVTKKY-UHFFFAOYSA-N
XLogP5.19
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
The IUPAC name of 1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one (CID 122520253) is 1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
The canonical SMILES for 1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one is Cc1c(Cn2c(=O)n(C3CC3)c3ccccc32)n(CCCC(F)(F)F)c2ccncc12.
What is the InChIKey of 1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
The InChIKey is IHJHGKDSMVTKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-15-17-13-27-11-9-18(17)28(12-4-10-23(24,25)26)21(15)14-29-19-5-2-3-6-20(19)30(22(29)31)16-7-8-16/h2-3,5-6,9,11,13,16H,4,7-8,10,12,14H2,1H3.
What are the key properties of 1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one has a molecular weight of 428.46 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[3-methyl-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 122520253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).