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

C22H20F4N4O — CID 122520270

IUPAC1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one
SMILESO=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2c(F)cccc2n1C1CC1
InChIInChI=1S/C22H20F4N4O/c23-17-3-1-4-19-20(17)29(21(31)30(19)15-5-6-15)13-16-11-14-12-27-9-7-18(14)28(16)10-2-8-22(24,25)26/h1,3-4,7,9,11-12,15H,2,5-6,8,10,13H2
InChIKeyPFAQHBZXVKQVNC-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.02
Rot. Bonds6

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

1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one (PubChem CID 122520270) has the molecular formula C22H20F4N4O and a molecular weight of 432.42 g/mol. Its IUPAC name is 1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one
PubChem CID122520270
Molecular FormulaC22H20F4N4O
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Name1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one
SMILESO=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2c(F)cccc2n1C1CC1
InChIInChI=1S/C22H20F4N4O/c23-17-3-1-4-19-20(17)29(21(31)30(19)15-5-6-15)13-16-11-14-12-27-9-7-18(14)28(16)10-2-8-22(24,25)26/h1,3-4,7,9,11-12,15H,2,5-6,8,10,13H2
InChIKeyPFAQHBZXVKQVNC-UHFFFAOYSA-N
XLogP5.02
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-{4-[5-Fluoro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006455
1-Cyclopropyl-3-[[1-(3-methylbutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 118874449
1-Cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 122522802
1-Cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 122522924
3-[[5-Chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 140242406
3-(4-Fluorophenyl)-1-pyrrolidinoethyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 23647186
1-(2-{4-[6-Fluoro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 10365032
3-[[1-(4,4,4-Trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
CID 155522586
3-[[5-Chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 156017198
2-Imidazolidinone,1-[2-[4-[3-(4-fluorophenyl)-5-methyl-1h-indol-1-yl]-1-piperidinyl]ethyl]-3-(1-methylethyl)-
CID 9956013
1-[2-[4-[1-(4-Fluorophenyl)-6-(trifluoromethyl)-1H-indol-3-yl]-1-piperidinyl]ethyl]-3-isopropylimidazolidin-2-one
CID 10075243
1-[2-[4-[1-[3-(Trifluoromethyl)phenyl]-6-methyl-1H-indol-3-yl]-1-piperidinyl]ethyl]-3-isopropylimidazolidin-2-one
CID 10097929

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
The IUPAC name of 1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one (CID 122520270) is 1-cyclopropyl-4-fluoro-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-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
The canonical SMILES for 1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one is O=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2c(F)cccc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
The InChIKey is PFAQHBZXVKQVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O/c23-17-3-1-4-19-20(17)29(21(31)30(19)15-5-6-15)13-16-11-14-12-27-9-7-18(14)28(16)10-2-8-22(24,25)26/h1,3-4,7,9,11-12,15H,2,5-6,8,10,13H2.
What are the key properties of 1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one?
1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one has a molecular weight of 432.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 122520270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).