4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile

C29H31N3O3S — CID 148623419

IUPAC4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C29H31N3O3S/c1-4-36(34,35)27-11-9-21(10-12-27)14-26(33)15-24-13-25-19-32(29(20(2)3)28(25)31-17-24)18-23-7-5-22(16-30)6-8-23/h5-13,17,20,29H,4,14-15,18-19H2,1-3H3/t29-/m0/s1
InChIKeyNGSNSRWVMJMPPD-LJAQVGFWSA-N
MW501.65 g/mol
LogP4.81
Rot. Bonds9

About 4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile

4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile (PubChem CID 148623419) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile
PubChem CID148623419
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C29H31N3O3S/c1-4-36(34,35)27-11-9-21(10-12-27)14-26(33)15-24-13-25-19-32(29(20(2)3)28(25)31-17-24)18-23-7-5-22(16-30)6-8-23/h5-13,17,20,29H,4,14-15,18-19H2,1-3H3/t29-/m0/s1
InChIKeyNGSNSRWVMJMPPD-LJAQVGFWSA-N
XLogP4.81
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile (CID 148623419) is 4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile is CCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1.
What is the InChIKey of 4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile?
The InChIKey is NGSNSRWVMJMPPD-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-4-36(34,35)27-11-9-21(10-12-27)14-26(33)15-24-13-25-19-32(29(20(2)3)28(25)31-17-24)18-23-7-5-22(16-30)6-8-23/h5-13,17,20,29H,4,14-15,18-19H2,1-3H3/t29-/m0/s1.
What are the key properties of 4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile?
4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile has a molecular weight of 501.65 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 148623419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).