6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

C34H26F3N3O3S — CID 25031443

IUPAC6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCC1)c(-c1ccc3nc(-c4cccc(OC(F)(F)F)c4)ccc3c1)n2Cc1ccncc1
InChIInChI=1S/C34H26F3N3O3S/c35-34(36,37)43-25-7-3-6-22(17-25)26-10-8-23-16-24(9-11-27(23)39-26)31-30(21-4-1-2-5-21)32-28(18-29(44-32)33(41)42)40(31)19-20-12-14-38-15-13-20/h3,6-18,21H,1-2,4-5,19H2,(H,41,42)
InChIKeyFRUDQOOFYHXOJU-UHFFFAOYSA-N
MW613.66 g/mol
LogP9.28
Rot. Bonds7

About 6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 25031443) has the molecular formula C34H26F3N3O3S and a molecular weight of 613.66 g/mol. Its IUPAC name is 6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID25031443
Molecular FormulaC34H26F3N3O3S
Molecular Weight613.66 g/mol
Exact Mass613.16
IUPAC Name6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCC1)c(-c1ccc3nc(-c4cccc(OC(F)(F)F)c4)ccc3c1)n2Cc1ccncc1
InChIInChI=1S/C34H26F3N3O3S/c35-34(36,37)43-25-7-3-6-22(17-25)26-10-8-23-16-24(9-11-27(23)39-26)31-30(21-4-1-2-5-21)32-28(18-29(44-32)33(41)42)40(31)19-20-12-14-38-15-13-20/h3,6-18,21H,1-2,4-5,19H2,(H,41,42)
InChIKeyFRUDQOOFYHXOJU-UHFFFAOYSA-N
XLogP9.28
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 25031443) is 6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCC1)c(-c1ccc3nc(-c4cccc(OC(F)(F)F)c4)ccc3c1)n2Cc1ccncc1.
What is the InChIKey of 6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is FRUDQOOFYHXOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N3O3S/c35-34(36,37)43-25-7-3-6-22(17-25)26-10-8-23-16-24(9-11-27(23)39-26)31-30(21-4-1-2-5-21)32-28(18-29(44-32)33(41)42)40(31)19-20-12-14-38-15-13-20/h3,6-18,21H,1-2,4-5,19H2,(H,41,42).
What are the key properties of 6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 613.66 g/mol, XLogP of 9.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-4-(pyridin-4-ylmethyl)-5-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 25031443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).