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

C40H41F3N4O3S — CID 25031446

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

6-cyclohexyl-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-5-[2-[3-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 25031446) has the molecular formula C40H41F3N4O3S and a molecular weight of 714.85 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-5-[2-[3-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyclohexyl-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-5-[2-[3-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 25031446
• Molecular Formula: C40H41F3N4O3S
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.29
• IUPAC Name: 6-cyclohexyl-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-5-[2-[3-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc3nc(-c4cccc(C(F)(F)F)c4)ccc3c1)n2CC(=O)N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C40H41F3N4O3S/c41-40(42,43)29-10-6-9-26(22-29)31-13-11-27-21-28(12-14-32(27)44-31)37-36(25-7-2-1-3-8-25)38-33(23-34(51-38)39(49)50)47(37)24-35(48)46-19-15-30(16-20-46)45-17-4-5-18-45/h6,9-14,21-23,25,30H,1-5,7-8,15-20,24H2,(H,49,50)
• InChIKey: RBGPGYUUROQFKF-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-cyclohexyl-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-5-[2-[3-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 25031446) is 6-cyclohexyl-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-5-[2-[3-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

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

The canonical SMILES for 6-cyclohexyl-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-5-[2-[3-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc3nc(-c4cccc(C(F)(F)F)c4)ccc3c1)n2CC(=O)N1CCC(N2CCCC2)CC1.

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

The InChIKey is RBGPGYUUROQFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N4O3S/c41-40(42,43)29-10-6-9-26(22-29)31-13-11-27-21-28(12-14-32(27)44-31)37-36(25-7-2-1-3-8-25)38-33(23-34(51-38)39(49)50)47(37)24-35(48)46-19-15-30(16-20-46)45-17-4-5-18-45/h6,9-14,21-23,25,30H,1-5,7-8,15-20,24H2,(H,49,50).

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

6-cyclohexyl-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-5-[2-[3-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 714.85 g/mol, XLogP of 9.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-5-[2-[3-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 25031446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).