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

C25H27ClN6O4S — CID 67975492

IUPAC4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonyl-N-methylbutanamide
SMILESCN(C(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21)S(=O)(=O)C1CC1
InChIInChI=1S/C25H27ClN6O4S/c1-29(37(35,36)18-7-8-18)24(33)3-2-12-30-20-9-4-16(26)13-19(20)28-23(30)15-31-22-14-27-11-10-21(22)32(25(31)34)17-5-6-17/h4,9-11,13-14,17-18H,2-3,5-8,12,15H2,1H3
InChIKeyWHBDMFUIPZBIML-UHFFFAOYSA-N
MW543.05 g/mol
LogP3.32
Rot. Bonds9

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

4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonyl-N-methylbutanamide (PubChem CID 67975492) has the molecular formula C25H27ClN6O4S and a molecular weight of 543.05 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-cyclopropylsulfonyl-N-methylbutanamide.

Molecular Properties

Compound Name4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonyl-N-methylbutanamide
PubChem CID67975492
Molecular FormulaC25H27ClN6O4S
Molecular Weight543.05 g/mol
Exact Mass542.15
IUPAC Name4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonyl-N-methylbutanamide
SMILESCN(C(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21)S(=O)(=O)C1CC1
InChIInChI=1S/C25H27ClN6O4S/c1-29(37(35,36)18-7-8-18)24(33)3-2-12-30-20-9-4-16(26)13-19(20)28-23(30)15-31-22-14-27-11-10-21(22)32(25(31)34)17-5-6-17/h4,9-11,13-14,17-18H,2-3,5-8,12,15H2,1H3
InChIKeyWHBDMFUIPZBIML-UHFFFAOYSA-N
XLogP3.32
TPSA112.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.05
LogP ≤ 53.32
H-Bond Donors ≤ 50
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-cyclopropylsulfonyl-N-methylbutanamide?
The IUPAC name of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonyl-N-methylbutanamide (CID 67975492) is 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonyl-N-methylbutanamide.
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-cyclopropylsulfonyl-N-methylbutanamide?
The canonical SMILES for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonyl-N-methylbutanamide is CN(C(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21)S(=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-cyclopropylsulfonyl-N-methylbutanamide?
The InChIKey is WHBDMFUIPZBIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O4S/c1-29(37(35,36)18-7-8-18)24(33)3-2-12-30-20-9-4-16(26)13-19(20)28-23(30)15-31-22-14-27-11-10-21(22)32(25(31)34)17-5-6-17/h4,9-11,13-14,17-18H,2-3,5-8,12,15H2,1H3.
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-cyclopropylsulfonyl-N-methylbutanamide?
4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-N-cyclopropylsulfonyl-N-methylbutanamide has a molecular weight of 543.05 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 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-cyclopropylsulfonyl-N-methylbutanamide is sourced from PubChem (CID 67975492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).