N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide

C28H30N4O3S — CID 129035040

IUPACN-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cnc3c(c2)CN(Cc2ccc(C#N)cc2)C3C(C)C)cc1
InChIInChI=1S/C28H30N4O3S/c1-4-36(34,35)25-11-9-20(10-12-25)13-26(33)31-24-14-23-18-32(28(19(2)3)27(23)30-16-24)17-22-7-5-21(15-29)6-8-22/h5-12,14,16,19,28H,4,13,17-18H2,1-3H3,(H,31,33)
InChIKeyGJABMLGGZGQAOI-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.64
Rot. Bonds8

About N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 129035040) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID129035040
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC NameN-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cnc3c(c2)CN(Cc2ccc(C#N)cc2)C3C(C)C)cc1
InChIInChI=1S/C28H30N4O3S/c1-4-36(34,35)25-11-9-20(10-12-25)13-26(33)31-24-14-23-18-32(28(19(2)3)27(23)30-16-24)17-22-7-5-21(15-29)6-8-22/h5-12,14,16,19,28H,4,13,17-18H2,1-3H3,(H,31,33)
InChIKeyGJABMLGGZGQAOI-UHFFFAOYSA-N
XLogP4.64
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide
CID 123826724
N-[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-cyano-4-ethylsulfonylphenyl)acetamide
CID 134170836
N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129034940
(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 146193493
6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 139452588
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282308
N-(4-cyanophenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771370
methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 123781013
(6R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[(4-methylphenyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 167688962
1-[(4R)-5-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-3-(4-ethylsulfonylphenyl)propan-2-one
CID 153012297
2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
CID 134171051

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 129035040) is N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc3c(c2)CN(Cc2ccc(C#N)cc2)C3C(C)C)cc1.
What is the InChIKey of N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is GJABMLGGZGQAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-4-36(34,35)25-11-9-20(10-12-25)13-26(33)31-24-14-23-18-32(28(19(2)3)27(23)30-16-24)17-22-7-5-21(15-29)6-8-22/h5-12,14,16,19,28H,4,13,17-18H2,1-3H3,(H,31,33).
What are the key properties of N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 502.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-cyanophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 129035040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).