5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid

C21H17F3N4O3 — CID 150451439

IUPAC5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)nc3)cc12
InChIInChI=1S/C21H17F3N4O3/c1-25-18-13-6-12(10-2-5-16(20(30)31)26-8-10)15(21(22,23)24)7-17(13)27-9-14(18)19(29)28-11-3-4-11/h2,5-9,11H,3-4H2,1H3,(H,25,27)(H,28,29)(H,30,31)
InChIKeyHNWQLKVPSHMZAT-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.95
Rot. Bonds5

About 5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid

5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid (PubChem CID 150451439) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid
PubChem CID150451439
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)nc3)cc12
InChIInChI=1S/C21H17F3N4O3/c1-25-18-13-6-12(10-2-5-16(20(30)31)26-8-10)15(21(22,23)24)7-17(13)27-9-14(18)19(29)28-11-3-4-11/h2,5-9,11H,3-4H2,1H3,(H,25,27)(H,28,29)(H,30,31)
InChIKeyHNWQLKVPSHMZAT-UHFFFAOYSA-N
XLogP3.95
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid (CID 150451439) is 5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid is CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)nc3)cc12.
What is the InChIKey of 5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid?
The InChIKey is HNWQLKVPSHMZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-25-18-13-6-12(10-2-5-16(20(30)31)26-8-10)15(21(22,23)24)7-17(13)27-9-14(18)19(29)28-11-3-4-11/h2,5-9,11H,3-4H2,1H3,(H,25,27)(H,28,29)(H,30,31).
What are the key properties of 5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid?
5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid has a molecular weight of 430.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 150451439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).