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

C22H17F4N3O3 — CID 149390277

IUPAC4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12
InChIInChI=1S/C22H17F4N3O3/c1-27-19-14-7-13(10-2-5-12(21(31)32)17(23)6-10)16(22(24,25)26)8-18(14)28-9-15(19)20(30)29-11-3-4-11/h2,5-9,11H,3-4H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyYNJPHECTSAVQCG-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.69
Rot. Bonds5

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

4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid (PubChem CID 149390277) has the molecular formula C22H17F4N3O3 and a molecular weight of 447.39 g/mol. Its IUPAC name is 4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid
PubChem CID149390277
Molecular FormulaC22H17F4N3O3
Molecular Weight447.39 g/mol
Exact Mass447.12
IUPAC Name4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12
InChIInChI=1S/C22H17F4N3O3/c1-27-19-14-7-13(10-2-5-12(21(31)32)17(23)6-10)16(22(24,25)26)8-18(14)28-9-15(19)20(30)29-11-3-4-11/h2,5-9,11H,3-4H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyYNJPHECTSAVQCG-UHFFFAOYSA-N
XLogP4.69
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid (CID 149390277) is 4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid is CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12.
What is the InChIKey of 4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid?
The InChIKey is YNJPHECTSAVQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O3/c1-27-19-14-7-13(10-2-5-12(21(31)32)17(23)6-10)16(22(24,25)26)8-18(14)28-9-15(19)20(30)29-11-3-4-11/h2,5-9,11H,3-4H2,1H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid?
4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid has a molecular weight of 447.39 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 149390277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).