6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C39H41FN4O3S — CID 59669889

About 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 59669889) has the molecular formula C39H41FN4O3S and a molecular weight of 664.85 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 59669889
• Molecular Formula: C39H41FN4O3S
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.29
• IUPAC Name: 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc3nc(-c4ccc(F)cc4)ccc3c1)n2CC(=O)N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C39H41FN4O3S/c40-29-12-8-25(9-13-29)31-14-10-27-22-28(11-15-32(27)41-31)37-36(26-6-2-1-3-7-26)38-33(23-34(48-38)39(46)47)44(37)24-35(45)43-20-16-30(17-21-43)42-18-4-5-19-42/h8-15,22-23,26,30H,1-7,16-21,24H2,(H,46,47)
• InChIKey: FDBMBEZSVYXAPB-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The IUPAC name of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 59669889) is 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The canonical SMILES for 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc3nc(-c4ccc(F)cc4)ccc3c1)n2CC(=O)N1CCC(N2CCCC2)CC1.

What is the InChIKey of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The InChIKey is FDBMBEZSVYXAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN4O3S/c40-29-12-8-25(9-13-29)31-14-10-27-22-28(11-15-32(27)41-31)37-36(26-6-2-1-3-7-26)38-33(23-34(48-38)39(46)47)44(37)24-35(45)43-20-16-30(17-21-43)42-18-4-5-19-42/h8-15,22-23,26,30H,1-7,16-21,24H2,(H,46,47).

What are the key properties of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 664.85 g/mol, XLogP of 8.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59669889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).