5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one

C25H29F2N5O2 — CID 54761934

IUPAC5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCC(=O)N1CCN(Cc2ccc(C)c(-c3ccc4c(n3)n(C)c(=O)n4CC3CC3(F)F)c2)CC1
InChIInChI=1S/C25H29F2N5O2/c1-16-4-5-18(14-30-8-10-31(11-9-30)17(2)33)12-20(16)21-6-7-22-23(28-21)29(3)24(34)32(22)15-19-13-25(19,26)27/h4-7,12,19H,8-11,13-15H2,1-3H3
InChIKeyZGLQRHIXSHZBQW-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.03
Rot. Bonds5

About 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one

5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 54761934) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one
PubChem CID54761934
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCC(=O)N1CCN(Cc2ccc(C)c(-c3ccc4c(n3)n(C)c(=O)n4CC3CC3(F)F)c2)CC1
InChIInChI=1S/C25H29F2N5O2/c1-16-4-5-18(14-30-8-10-31(11-9-30)17(2)33)12-20(16)21-6-7-22-23(28-21)29(3)24(34)32(22)15-19-13-25(19,26)27/h4-7,12,19H,8-11,13-15H2,1-3H3
InChIKeyZGLQRHIXSHZBQW-UHFFFAOYSA-N
XLogP3.03
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one (CID 54761934) is 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one is CC(=O)N1CCN(Cc2ccc(C)c(-c3ccc4c(n3)n(C)c(=O)n4CC3CC3(F)F)c2)CC1.
What is the InChIKey of 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is ZGLQRHIXSHZBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-16-4-5-18(14-30-8-10-31(11-9-30)17(2)33)12-20(16)21-6-7-22-23(28-21)29(3)24(34)32(22)15-19-13-25(19,26)27/h4-7,12,19H,8-11,13-15H2,1-3H3.
What are the key properties of 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 469.54 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 54761934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).