3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C28H28N6O2S — CID 56597593

About 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 56597593) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
• PubChem CID: 56597593
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
• SMILES: CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)N4CCc5c(C#N)cccc54)c3)sc2C1
• InChI: InChI=1S/C28H28N6O2S/c1-32-13-11-22-25(17-32)37-27(30-22)31-26(35)19-6-2-5-18(15-19)23-9-4-12-33(23)28(36)34-14-10-21-20(16-29)7-3-8-24(21)34/h2-3,5-8,15,23H,4,9-14,17H2,1H3,(H,30,31,35)/t23-/m1/s1
• InChIKey: MVSHHURBDJILJE-HSZRJFAPSA-N
• XLogP: 4.57
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The IUPAC name of 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 56597593) is 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

What is the SMILES notation for 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The canonical SMILES for 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)N4CCc5c(C#N)cccc54)c3)sc2C1.

What is the InChIKey of 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The InChIKey is MVSHHURBDJILJE-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-32-13-11-22-25(17-32)37-27(30-22)31-26(35)19-6-2-5-18(15-19)23-9-4-12-33(23)28(36)34-14-10-21-20(16-29)7-3-8-24(21)34/h2-3,5-8,15,23H,4,9-14,17H2,1H3,(H,30,31,35)/t23-/m1/s1.

What are the key properties of 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 512.64 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 56597593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).