1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

C21H20F3N5O — CID 122522924

IUPAC1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)6-1-9-27-16(10-14-11-25-7-4-17(14)27)13-28-19-12-26-8-5-18(19)29(20(28)30)15-2-3-15/h4-5,7-8,10-12,15H,1-3,6,9,13H2
InChIKeyZHFKSLVRVDLBKO-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.27
Rot. Bonds6

About 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 122522924) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
PubChem CID122522924
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)6-1-9-27-16(10-14-11-25-7-4-17(14)27)13-28-19-12-26-8-5-18(19)29(20(28)30)15-2-3-15/h4-5,7-8,10-12,15H,1-3,6,9,13H2
InChIKeyZHFKSLVRVDLBKO-UHFFFAOYSA-N
XLogP4.27
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 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) is 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is ZHFKSLVRVDLBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)6-1-9-27-16(10-14-11-25-7-4-17(14)27)13-28-19-12-26-8-5-18(19)29(20(28)30)15-2-3-15/h4-5,7-8,10-12,15H,1-3,6,9,13H2.
What are the key properties of 1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 415.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 122522924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).