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

C33H32F2N4O4S — CID 176636635

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

5-[(9aR)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 176636635) has the molecular formula C33H32F2N4O4S and a molecular weight of 618.71 g/mol. Its IUPAC name is 5-[(9aR)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-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)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide
• PubChem CID: 176636635
• Molecular Formula: C33H32F2N4O4S
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.21
• IUPAC Name: 5-[(9aR)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide
• SMILES: Cc1cnc(-c2c(CCC3CCOCC3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)C(=O)N2CCC[C@H]32)o1
• InChI: InChI=1S/C33H32F2N4O4S/c1-18-16-37-32(43-18)27-23(7-5-19-10-13-42-14-11-19)38-30-24-3-2-12-39(24)33(41)29(30)28(27)25-8-9-26(44-25)31(40)36-17-20-4-6-21(34)22(35)15-20/h4,6,8-9,15-16,19,24H,2-3,5,7,10-14,17H2,1H3,(H,36,40)/t24-/m1/s1
• InChIKey: DBYVSAHUQJMEPX-XMMPIXPASA-N
• XLogP: 6.63
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(9aR)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-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)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide (CID 176636635) is 5-[(9aR)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-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)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-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)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide is Cc1cnc(-c2c(CCC3CCOCC3)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)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide?

The InChIKey is DBYVSAHUQJMEPX-XMMPIXPASA-N. The full InChI is InChI=1S/C33H32F2N4O4S/c1-18-16-37-32(43-18)27-23(7-5-19-10-13-42-14-11-19)38-30-24-3-2-12-39(24)33(41)29(30)28(27)25-8-9-26(44-25)31(40)36-17-20-4-6-21(34)22(35)15-20/h4,6,8-9,15-16,19,24H,2-3,5,7,10-14,17H2,1H3,(H,36,40)/t24-/m1/s1.

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

5-[(9aR)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-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 618.71 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(9aR)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-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 176636635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).