(3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C35H40N6O3S — CID 134830218

IUPAC(3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(-c4cncnc4)c3)c2[C@H]1CCO
InChIInChI=1S/C35H40N6O3S/c1-35(2,3)45(44)41-21-27-17-30(34(43)38-29-12-14-40(22-29)20-24-8-5-4-6-9-24)39-33(32(27)31(41)13-15-42)26-11-7-10-25(16-26)28-18-36-23-37-19-28/h4-11,16-19,23,29,31,42H,12-15,20-22H2,1-3H3,(H,38,43)/t29-,31+,45+/m0/s1
InChIKeyUVJPZLFSBIDZCI-LPRVMLPKSA-N
MW624.81 g/mol
LogP4.91
Rot. Bonds9

About (3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 134830218) has the molecular formula C35H40N6O3S and a molecular weight of 624.81 g/mol. Its IUPAC name is (3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID134830218
Molecular FormulaC35H40N6O3S
Molecular Weight624.81 g/mol
Exact Mass624.29
IUPAC Name(3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(-c4cncnc4)c3)c2[C@H]1CCO
InChIInChI=1S/C35H40N6O3S/c1-35(2,3)45(44)41-21-27-17-30(34(43)38-29-12-14-40(22-29)20-24-8-5-4-6-9-24)39-33(32(27)31(41)13-15-42)26-11-7-10-25(16-26)28-18-36-23-37-19-28/h4-11,16-19,23,29,31,42H,12-15,20-22H2,1-3H3,(H,38,43)/t29-,31+,45+/m0/s1
InChIKeyUVJPZLFSBIDZCI-LPRVMLPKSA-N
XLogP4.91
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.81
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 71759496
(3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 134830209
(3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 54649358
(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 54649888
(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 56835594
(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 51361571
(4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone
CID 134830095
(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 54649381
[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone
CID 54649425
[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 51361349
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 94024983
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 95145261

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 134830218) is (3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(-c4cncnc4)c3)c2[C@H]1CCO.
What is the InChIKey of (3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is UVJPZLFSBIDZCI-LPRVMLPKSA-N. The full InChI is InChI=1S/C35H40N6O3S/c1-35(2,3)45(44)41-21-27-17-30(34(43)38-29-12-14-40(22-29)20-24-8-5-4-6-9-24)39-33(32(27)31(41)13-15-42)26-11-7-10-25(16-26)28-18-36-23-37-19-28/h4-11,16-19,23,29,31,42H,12-15,20-22H2,1-3H3,(H,38,43)/t29-,31+,45+/m0/s1.
What are the key properties of (3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 624.81 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 134830218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).