2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid

C21H12ClF3N4O2 — CID 71180379

IUPAC2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(-c2ccc(C(F)(F)F)nc2)nc2cc(Cl)ccc12
InChIInChI=1S/C21H12ClF3N4O2/c22-12-6-7-13-16(9-12)28-18(11-5-8-17(26-10-11)21(23,24)25)29-19(13)27-15-4-2-1-3-14(15)20(30)31/h1-10H,(H,30,31)(H,27,28,29)
InChIKeyYFEBPOPEGOFZIH-UHFFFAOYSA-N
MW444.80 g/mol
LogP5.81
Rot. Bonds4

About 2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid

2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid (PubChem CID 71180379) has the molecular formula C21H12ClF3N4O2 and a molecular weight of 444.80 g/mol. Its IUPAC name is 2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid
PubChem CID71180379
Molecular FormulaC21H12ClF3N4O2
Molecular Weight444.80 g/mol
Exact Mass444.06
IUPAC Name2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(-c2ccc(C(F)(F)F)nc2)nc2cc(Cl)ccc12
InChIInChI=1S/C21H12ClF3N4O2/c22-12-6-7-13-16(9-12)28-18(11-5-8-17(26-10-11)21(23,24)25)29-19(13)27-15-4-2-1-3-14(15)20(30)31/h1-10H,(H,30,31)(H,27,28,29)
InChIKeyYFEBPOPEGOFZIH-UHFFFAOYSA-N
XLogP5.81
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.80
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid (CID 71180379) is 2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1nc(-c2ccc(C(F)(F)F)nc2)nc2cc(Cl)ccc12.
What is the InChIKey of 2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid?
The InChIKey is YFEBPOPEGOFZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N4O2/c22-12-6-7-13-16(9-12)28-18(11-5-8-17(26-10-11)21(23,24)25)29-19(13)27-15-4-2-1-3-14(15)20(30)31/h1-10H,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid?
2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid has a molecular weight of 444.80 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 71180379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).