N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile

C48H52ClN11O4 — CID 157083498

About N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile

N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile (PubChem CID 157083498) has the molecular formula C48H52ClN11O4 and a molecular weight of 882.47 g/mol. Its IUPAC name is N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile.

Molecular Properties

• Compound Name: N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile
• PubChem CID: 157083498
• Molecular Formula: C48H52ClN11O4
• Molecular Weight: 882.47 g/mol
• Exact Mass: 881.39
• IUPAC Name: N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile
• SMILES: CC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)C[C@](C)(c2ccc(C#N)cc2)N3)C1.CC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)C[C@](C)(c2ccc(Cl)cc2)N3)C1.N#CCC#N
• InChI: InChI=1S/C23H25N5O2.C22H25ClN4O2.C3H2N2/c1-15(29)27(3)20-8-9-28(14-20)22(30)18-10-17-11-23(2,26-21(17)25-13-18)19-6-4-16(12-24)5-7-19;1-14(28)26(3)19-8-9-27(13-19)21(29)16-10-15-11-22(2,25-20(15)24-12-16)17-4-6-18(23)7-5-17;4-2-1-3-5/h4-7,10,13,20H,8-9,11,14H2,1-3H3,(H,25,26);4-7,10,12,19H,8-9,11,13H2,1-3H3,(H,24,25);1H2/t20-,23+;19-,22+;/m00./s1
• InChIKey: ADVBBPVDXAQZEU-XISNLDKNSA-N
• XLogP: 6.26
• TPSA: 202.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.47
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile?

The IUPAC name of N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile (CID 157083498) is N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile.

What is the SMILES notation for N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile?

The canonical SMILES for N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile is CC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)C[C@](C)(c2ccc(C#N)cc2)N3)C1.CC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)C[C@](C)(c2ccc(Cl)cc2)N3)C1.N#CCC#N.

What is the InChIKey of N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile?

The InChIKey is ADVBBPVDXAQZEU-XISNLDKNSA-N. The full InChI is InChI=1S/C23H25N5O2.C22H25ClN4O2.C3H2N2/c1-15(29)27(3)20-8-9-28(14-20)22(30)18-10-17-11-23(2,26-21(17)25-13-18)19-6-4-16(12-24)5-7-19;1-14(28)26(3)19-8-9-27(13-19)21(29)16-10-15-11-22(2,25-20(15)24-12-16)17-4-6-18(23)7-5-17;4-2-1-3-5/h4-7,10,13,20H,8-9,11,14H2,1-3H3,(H,25,26);4-7,10,12,19H,8-9,11,13H2,1-3H3,(H,24,25);1H2/t20-,23+;19-,22+;/m00./s1.

What are the key properties of N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile?

N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile has a molecular weight of 882.47 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(2R)-2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;N-[(3S)-1-[(2R)-2-(4-cyanophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;propanedinitrile is sourced from PubChem (CID 157083498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).