5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide

C35H30FN5O4S — CID 176636160

About 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide

5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide (PubChem CID 176636160) has the molecular formula C35H30FN5O4S and a molecular weight of 635.72 g/mol. Its IUPAC name is 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
• PubChem CID: 176636160
• Molecular Formula: C35H30FN5O4S
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.20
• IUPAC Name: 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
• SMILES: Cc1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)N[C@H]4C[C@@H](O)c5ccccc54)s2)C(=O)N2CCC[C@@H]32)o1
• InChI: InChI=1S/C35H30FN5O4S/c1-18-39-40-34(45-18)29-23(13-10-19-8-11-20(36)12-9-19)37-32-25-7-4-16-41(25)35(44)31(32)30(29)27-14-15-28(46-27)33(43)38-24-17-26(42)22-6-3-2-5-21(22)24/h2-3,5-6,8-9,11-12,14-15,24-26,42H,4,7,10,13,16-17H2,1H3,(H,38,43)/t24-,25-,26+/m0/s1
• InChIKey: PRTSRAKPXAJNEP-KKUQBAQOSA-N
• XLogP: 6.29
• TPSA: 121.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide (CID 176636160) is 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide is Cc1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)N[C@H]4C[C@@H](O)c5ccccc54)s2)C(=O)N2CCC[C@@H]32)o1.

What is the InChIKey of 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?

The InChIKey is PRTSRAKPXAJNEP-KKUQBAQOSA-N. The full InChI is InChI=1S/C35H30FN5O4S/c1-18-39-40-34(45-18)29-23(13-10-19-8-11-20(36)12-9-19)37-32-25-7-4-16-41(25)35(44)31(32)30(29)27-14-15-28(46-27)33(43)38-24-17-26(42)22-6-3-2-5-21(22)24/h2-3,5-6,8-9,11-12,14-15,24-26,42H,4,7,10,13,16-17H2,1H3,(H,38,43)/t24-,25-,26+/m0/s1.

What are the key properties of 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?

5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide has a molecular weight of 635.72 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 176636160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).