2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid

C21H13F3N4O2 — CID 22030503

IUPAC2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2c1
InChIInChI=1S/C21H13F3N4O2/c22-21(23,24)13-4-6-14(7-5-13)28-19-15-8-3-12(10-17(15)26-11-27-19)18-16(20(29)30)2-1-9-25-18/h1-11H,(H,29,30)(H,26,27,28)
InChIKeyCAKSMQJLGBGQOM-UHFFFAOYSA-N
MW410.36 g/mol
LogP5.15
Rot. Bonds4

About 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid

2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid (PubChem CID 22030503) has the molecular formula C21H13F3N4O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid
PubChem CID22030503
Molecular FormulaC21H13F3N4O2
Molecular Weight410.36 g/mol
Exact Mass410.10
IUPAC Name2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2c1
InChIInChI=1S/C21H13F3N4O2/c22-21(23,24)13-4-6-14(7-5-13)28-19-15-8-3-12(10-17(15)26-11-27-19)18-16(20(29)30)2-1-9-25-18/h1-11H,(H,29,30)(H,26,27,28)
InChIKeyCAKSMQJLGBGQOM-UHFFFAOYSA-N
XLogP5.15
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-fluoro-N-[4-[4-(trifluoromethyl)phenyl]phenyl]quinazolin-4-amine
CID 155925326
5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylic acid
CID 58628195
2-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030297
2-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 12812716
N-[6-(2-methylpropyl)-3-pyridinyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030006
1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid
CID 59811146
2-propan-2-yl-4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]benzenesulfonamide
CID 141073241
1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide
CID 23537006
4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid
CID 1414259
7-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]quinazolin-4-amine
CID 155924465
7-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid
CID 22736861
N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide
CID 22030526

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid (CID 22030503) is 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2c1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid?
The InChIKey is CAKSMQJLGBGQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O2/c22-21(23,24)13-4-6-14(7-5-13)28-19-15-8-3-12(10-17(15)26-11-27-19)18-16(20(29)30)2-1-9-25-18/h1-11H,(H,29,30)(H,26,27,28).
What are the key properties of 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid?
2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid has a molecular weight of 410.36 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 22030503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).