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

C22H21F3N4O — CID 122520248

IUPAC1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one
SMILESO=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2ccccc2n1C1CC1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)9-3-11-27-17(12-15-13-26-10-8-18(15)27)14-28-19-4-1-2-5-20(19)29(21(28)30)16-6-7-16/h1-2,4-5,8,10,12-13,16H,3,6-7,9,11,14H2
InChIKeyPGPSOAHFBJRDDC-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.88
Rot. Bonds6

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

1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one (PubChem CID 122520248) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one
PubChem CID122520248
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one
SMILESO=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2ccccc2n1C1CC1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)9-3-11-27-17(12-15-13-26-10-8-18(15)27)14-28-19-4-1-2-5-20(19)29(21(28)30)16-6-7-16/h1-2,4-5,8,10,12-13,16H,3,6-7,9,11,14H2
InChIKeyPGPSOAHFBJRDDC-UHFFFAOYSA-N
XLogP4.88
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
The IUPAC name of 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one (CID 122520248) is 1-cyclopropyl-3-[[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-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
The canonical SMILES for 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one is O=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2ccccc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
The InChIKey is PGPSOAHFBJRDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-22(24,25)9-3-11-27-17(12-15-13-26-10-8-18(15)27)14-28-19-4-1-2-5-20(19)29(21(28)30)16-6-7-16/h1-2,4-5,8,10,12-13,16H,3,6-7,9,11,14H2.
What are the key properties of 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one has a molecular weight of 414.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 122520248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).