N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide

C29H28F2N6O3S — CID 71554411

IUPACN-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)c1
InChIInChI=1S/C29H28F2N6O3S/c1-41(38,39)34-24-12-21(26-4-3-23(30)15-27(26)31)13-25(16-24)37-19-32-28-14-20(2-5-29(28)37)22-17-33-36(18-22)7-6-35-8-10-40-11-9-35/h2-5,12-19,34H,6-11H2,1H3
InChIKeyOJBQGJJNMWRLJO-UHFFFAOYSA-N
MW578.65 g/mol
LogP4.54
Rot. Bonds8

About N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide

N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide (PubChem CID 71554411) has the molecular formula C29H28F2N6O3S and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide
PubChem CID71554411
Molecular FormulaC29H28F2N6O3S
Molecular Weight578.65 g/mol
Exact Mass578.19
IUPAC NameN-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)c1
InChIInChI=1S/C29H28F2N6O3S/c1-41(38,39)34-24-12-21(26-4-3-23(30)15-27(26)31)13-25(16-24)37-19-32-28-14-20(2-5-29(28)37)22-17-33-36(18-22)7-6-35-8-10-40-11-9-35/h2-5,12-19,34H,6-11H2,1H3
InChIKeyOJBQGJJNMWRLJO-UHFFFAOYSA-N
XLogP4.54
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide (CID 71554411) is N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)c1.
What is the InChIKey of N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is OJBQGJJNMWRLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3S/c1-41(38,39)34-24-12-21(26-4-3-23(30)15-27(26)31)13-25(16-24)37-19-32-28-14-20(2-5-29(28)37)22-17-33-36(18-22)7-6-35-8-10-40-11-9-35/h2-5,12-19,34H,6-11H2,1H3.
What are the key properties of N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide?
N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 578.65 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71554411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).