5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide

C32H25F3N6O3S — CID 176635806

About 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide

5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 176635806) has the molecular formula C32H25F3N6O3S and a molecular weight of 630.65 g/mol. Its IUPAC name is 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide
• PubChem CID: 176635806
• Molecular Formula: C32H25F3N6O3S
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.17
• IUPAC Name: 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide
• SMILES: Cc1nnc(-c2c(CCc3ccc(F)cn3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)C(=O)N2CCC[C@H]32)o1
• InChI: InChI=1S/C32H25F3N6O3S/c1-16-39-40-31(44-16)26-22(9-7-19-6-5-18(33)15-36-19)38-29-23-3-2-12-41(23)32(43)28(29)27(26)24-10-11-25(45-24)30(42)37-14-17-4-8-20(34)21(35)13-17/h4-6,8,10-11,13,15,23H,2-3,7,9,12,14H2,1H3,(H,37,42)/t23-/m1/s1
• InChIKey: CKFWOBUWWADOKJ-HSZRJFAPSA-N
• XLogP: 5.99
• TPSA: 114.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide?

The IUPAC name of 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide (CID 176635806) is 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide is Cc1nnc(-c2c(CCc3ccc(F)cn3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)C(=O)N2CCC[C@H]32)o1.

What is the InChIKey of 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide?

The InChIKey is CKFWOBUWWADOKJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H25F3N6O3S/c1-16-39-40-31(44-16)26-22(9-7-19-6-5-18(33)15-36-19)38-29-23-3-2-12-41(23)32(43)28(29)27(26)24-10-11-25(45-24)30(42)37-14-17-4-8-20(34)21(35)13-17/h4-6,8,10-11,13,15,23H,2-3,7,9,12,14H2,1H3,(H,37,42)/t23-/m1/s1.

What are the key properties of 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide?

5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 630.65 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 176635806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).