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

C34H35F2N5O4S — CID 176636528

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

N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(2,2-dimethyloxan-4-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide (PubChem CID 176636528) has the molecular formula C34H35F2N5O4S and a molecular weight of 647.75 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(2,2-dimethyloxan-4-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(2,2-dimethyloxan-4-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
• PubChem CID: 176636528
• Molecular Formula: C34H35F2N5O4S
• Molecular Weight: 647.75 g/mol
• Exact Mass: 647.24
• IUPAC Name: N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(2,2-dimethyloxan-4-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
• SMILES: Cc1nnc(-c2c(CCC3CCOC(C)(C)C3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)C(=O)N2CCCC32)o1
• InChI: InChI=1S/C34H35F2N5O4S/c1-18-39-40-32(45-18)27-23(9-7-19-12-14-44-34(2,3)16-19)38-30-24-5-4-13-41(24)33(43)29(30)28(27)25-10-11-26(46-25)31(42)37-17-20-6-8-21(35)22(36)15-20/h6,8,10-11,15,19,24H,4-5,7,9,12-14,16-17H2,1-3H3,(H,37,42)
• InChIKey: WQDCVZLNAFGWLJ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 110.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.75
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(2,2-dimethyloxan-4-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide (CID 176636528) is N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(2,2-dimethyloxan-4-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(2,2-dimethyloxan-4-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide is Cc1nnc(-c2c(CCC3CCOC(C)(C)C3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)C(=O)N2CCCC32)o1.

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

The InChIKey is WQDCVZLNAFGWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O4S/c1-18-39-40-32(45-18)27-23(9-7-19-12-14-44-34(2,3)16-19)38-30-24-5-4-13-41(24)33(43)29(30)28(27)25-10-11-26(46-25)31(42)37-17-20-6-8-21(35)22(36)15-20/h6,8,10-11,15,19,24H,4-5,7,9,12-14,16-17H2,1-3H3,(H,37,42).

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

N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(2,2-dimethyloxan-4-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide has a molecular weight of 647.75 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(2,2-dimethyloxan-4-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 176636528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).