5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide

C36H34FN5O4S — CID 176635798

About 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide

5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide (PubChem CID 176635798) has the molecular formula C36H34FN5O4S and a molecular weight of 651.76 g/mol. Its IUPAC name is 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
• PubChem CID: 176635798
• Molecular Formula: C36H34FN5O4S
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.23
• IUPAC Name: 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
• SMILES: COc1cccc2c1CCC2NC(=O)c1ccc(-c2c3c(nc(CCc4ccc(F)cc4)c2-c2nnc(C)o2)C(C(C)C)NC3=O)s1
• InChI: InChI=1S/C36H34FN5O4S/c1-18(2)32-33-31(35(44)40-32)30(29(36-42-41-19(3)46-36)25(38-33)14-10-20-8-11-21(37)12-9-20)27-16-17-28(47-27)34(43)39-24-15-13-23-22(24)6-5-7-26(23)45-4/h5-9,11-12,16-18,24,32H,10,13-15H2,1-4H3,(H,39,43)(H,40,44)
• InChIKey: CRJHWUHNBDLAEC-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 119.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide?

The IUPAC name of 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide (CID 176635798) is 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide.

What is the SMILES notation for 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide?

The canonical SMILES for 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide is COc1cccc2c1CCC2NC(=O)c1ccc(-c2c3c(nc(CCc4ccc(F)cc4)c2-c2nnc(C)o2)C(C(C)C)NC3=O)s1.

What is the InChIKey of 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide?

The InChIKey is CRJHWUHNBDLAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O4S/c1-18(2)32-33-31(35(44)40-32)30(29(36-42-41-19(3)46-36)25(38-33)14-10-20-8-11-21(37)12-9-20)27-16-17-28(47-27)34(43)39-24-15-13-23-22(24)6-5-7-26(23)45-4/h5-9,11-12,16-18,24,32H,10,13-15H2,1-4H3,(H,39,43)(H,40,44).

What are the key properties of 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide?

5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide has a molecular weight of 651.76 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 176635798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).