4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide

C24H25ClN6O4S — CID 57379586

IUPAC4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide
SMILESO=C(CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21)NS(=O)(=O)C1CC1
InChIInChI=1S/C24H25ClN6O4S/c25-15-3-8-19-18(12-15)27-22(29(19)11-1-2-23(32)28-36(34,35)17-6-7-17)14-30-21-13-26-10-9-20(21)31(24(30)33)16-4-5-16/h3,8-10,12-13,16-17H,1-2,4-7,11,14H2,(H,28,32)
InChIKeyRPBXYVJKCLJXPI-UHFFFAOYSA-N
MW529.02 g/mol
LogP2.97
Rot. Bonds9

About 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide

4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide (PubChem CID 57379586) has the molecular formula C24H25ClN6O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide.

Molecular Properties

Compound Name4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide
PubChem CID57379586
Molecular FormulaC24H25ClN6O4S
Molecular Weight529.02 g/mol
Exact Mass528.13
IUPAC Name4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide
SMILESO=C(CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21)NS(=O)(=O)C1CC1
InChIInChI=1S/C24H25ClN6O4S/c25-15-3-8-19-18(12-15)27-22(29(19)11-1-2-23(32)28-36(34,35)17-6-7-17)14-30-21-13-26-10-9-20(21)31(24(30)33)16-4-5-16/h3,8-10,12-13,16-17H,1-2,4-7,11,14H2,(H,28,32)
InChIKeyRPBXYVJKCLJXPI-UHFFFAOYSA-N
XLogP2.97
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide?
The IUPAC name of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide (CID 57379586) is 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide.
What is the SMILES notation for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide?
The canonical SMILES for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide is O=C(CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21)NS(=O)(=O)C1CC1.
What is the InChIKey of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide?
The InChIKey is RPBXYVJKCLJXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4S/c25-15-3-8-19-18(12-15)27-22(29(19)11-1-2-23(32)28-36(34,35)17-6-7-17)14-30-21-13-26-10-9-20(21)31(24(30)33)16-4-5-16/h3,8-10,12-13,16-17H,1-2,4-7,11,14H2,(H,28,32).
What are the key properties of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide?
4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide has a molecular weight of 529.02 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonylbutanamide is sourced from PubChem (CID 57379586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).