2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid

C19H12ClF3N4O3S — CID 68746652

IUPAC2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid
SMILESO=C(NCc1cccs1)c1nc2c(C(F)(F)F)cc(-c3cccn3C(=O)O)cn2c1Cl
InChIInChI=1S/C19H12ClF3N4O3S/c20-15-14(17(28)24-8-11-3-2-6-31-11)25-16-12(19(21,22)23)7-10(9-27(15)16)13-4-1-5-26(13)18(29)30/h1-7,9H,8H2,(H,24,28)(H,29,30)
InChIKeyAQDGZFREZXYXCH-UHFFFAOYSA-N
MW468.84 g/mol
LogP4.99
Rot. Bonds4

About 2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid

2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid (PubChem CID 68746652) has the molecular formula C19H12ClF3N4O3S and a molecular weight of 468.84 g/mol. Its IUPAC name is 2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid
PubChem CID68746652
Molecular FormulaC19H12ClF3N4O3S
Molecular Weight468.84 g/mol
Exact Mass468.03
IUPAC Name2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid
SMILESO=C(NCc1cccs1)c1nc2c(C(F)(F)F)cc(-c3cccn3C(=O)O)cn2c1Cl
InChIInChI=1S/C19H12ClF3N4O3S/c20-15-14(17(28)24-8-11-3-2-6-31-11)25-16-12(19(21,22)23)7-10(9-27(15)16)13-4-1-5-26(13)18(29)30/h1-7,9H,8H2,(H,24,28)(H,29,30)
InChIKeyAQDGZFREZXYXCH-UHFFFAOYSA-N
XLogP4.99
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid?
The IUPAC name of 2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid (CID 68746652) is 2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid?
The canonical SMILES for 2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid is O=C(NCc1cccs1)c1nc2c(C(F)(F)F)cc(-c3cccn3C(=O)O)cn2c1Cl.
What is the InChIKey of 2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid?
The InChIKey is AQDGZFREZXYXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O3S/c20-15-14(17(28)24-8-11-3-2-6-31-11)25-16-12(19(21,22)23)7-10(9-27(15)16)13-4-1-5-26(13)18(29)30/h1-7,9H,8H2,(H,24,28)(H,29,30).
What are the key properties of 2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid?
2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid has a molecular weight of 468.84 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrrole-1-carboxylic acid is sourced from PubChem (CID 68746652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).