4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one

C30H29N5O3S — CID 174175580

IUPAC4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C4CC4)cn(-c4cccc(C5(c6nncn6C)CCC5)c4)c(=O)c32)cc1
InChIInChI=1S/C30H29N5O3S/c1-20-7-11-24(12-8-20)39(37,38)35-16-13-25-26(21-9-10-21)18-34(28(36)27(25)35)23-6-3-5-22(17-23)30(14-4-15-30)29-32-31-19-33(29)2/h3,5-8,11-13,16-19,21H,4,9-10,14-15H2,1-2H3
InChIKeyQLDUMHWYKIPSHW-UHFFFAOYSA-N
MW539.66 g/mol
LogP4.81
Rot. Bonds6

About 4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one

4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one (PubChem CID 174175580) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one
PubChem CID174175580
Molecular FormulaC30H29N5O3S
Molecular Weight539.66 g/mol
Exact Mass539.20
IUPAC Name4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C4CC4)cn(-c4cccc(C5(c6nncn6C)CCC5)c4)c(=O)c32)cc1
InChIInChI=1S/C30H29N5O3S/c1-20-7-11-24(12-8-20)39(37,38)35-16-13-25-26(21-9-10-21)18-34(28(36)27(25)35)23-6-3-5-22(17-23)30(14-4-15-30)29-32-31-19-33(29)2/h3,5-8,11-13,16-19,21H,4,9-10,14-15H2,1-2H3
InChIKeyQLDUMHWYKIPSHW-UHFFFAOYSA-N
XLogP4.81
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 170737261
4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 175983608
[4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
CID 170737158
7-cyclopropyl-5-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(piperidin-1-ylmethyl)-3H-imidazo[4,5-c]pyridin-4-one
CID 170737260
4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile
CID 174184669
2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 170737181
4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 170737099
4-cyclopropyl-3-(3-methylimidazol-4-yl)-6-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobut-2-en-1-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 170737070
3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 168835245
1-[3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 175923260
6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethoxy)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510468
6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
CID 86721062

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one (CID 174175580) is 4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(C4CC4)cn(-c4cccc(C5(c6nncn6C)CCC5)c4)c(=O)c32)cc1.
What is the InChIKey of 4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is QLDUMHWYKIPSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-20-7-11-24(12-8-20)39(37,38)35-16-13-25-26(21-9-10-21)18-34(28(36)27(25)35)23-6-3-5-22(17-23)30(14-4-15-30)29-32-31-19-33(29)2/h3,5-8,11-13,16-19,21H,4,9-10,14-15H2,1-2H3.
What are the key properties of 4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one?
4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 539.66 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 174175580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).