5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid

C26H19F3N6O4 — CID 67427766

IUPAC5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(C(=O)O)nc2)nc1
InChIInChI=1S/C26H19F3N6O4/c1-14-5-6-17(33-22(36)15-3-2-4-16(9-15)26(27,28)29)10-20(14)23(37)34-19-12-31-25(32-13-19)35-18-7-8-21(24(38)39)30-11-18/h2-13H,1H3,(H,33,36)(H,34,37)(H,38,39)(H,31,32,35)
InChIKeyJEXCFQQMUQVFTD-UHFFFAOYSA-N
MW536.47 g/mol
LogP5.15
Rot. Bonds7

About 5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid

5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid (PubChem CID 67427766) has the molecular formula C26H19F3N6O4 and a molecular weight of 536.47 g/mol. Its IUPAC name is 5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid
PubChem CID67427766
Molecular FormulaC26H19F3N6O4
Molecular Weight536.47 g/mol
Exact Mass536.14
IUPAC Name5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(C(=O)O)nc2)nc1
InChIInChI=1S/C26H19F3N6O4/c1-14-5-6-17(33-22(36)15-3-2-4-16(9-15)26(27,28)29)10-20(14)23(37)34-19-12-31-25(32-13-19)35-18-7-8-21(24(38)39)30-11-18/h2-13H,1H3,(H,33,36)(H,34,37)(H,38,39)(H,31,32,35)
InChIKeyJEXCFQQMUQVFTD-UHFFFAOYSA-N
XLogP5.15
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.47
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid (CID 67427766) is 5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(C(=O)O)nc2)nc1.
What is the InChIKey of 5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is JEXCFQQMUQVFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O4/c1-14-5-6-17(33-22(36)15-3-2-4-16(9-15)26(27,28)29)10-20(14)23(37)34-19-12-31-25(32-13-19)35-18-7-8-21(24(38)39)30-11-18/h2-13H,1H3,(H,33,36)(H,34,37)(H,38,39)(H,31,32,35).
What are the key properties of 5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid?
5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 536.47 g/mol, XLogP of 5.15, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 67427766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).