5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

C23H16F6N6O3 — CID 59353913

IUPAC5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16F6N6O3/c1-11-3-18(23(27,28)29)34-35(11)19-17(12-4-13(20(36)37)9-30-8-12)10-31-21(33-19)32-15-5-14(22(24,25)26)6-16(7-15)38-2/h3-10H,1-2H3,(H,36,37)(H,31,32,33)
InChIKeyAUECXCHYZYQMGF-UHFFFAOYSA-N
MW538.41 g/mol
LogP5.52
Rot. Bonds6

About 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353913) has the molecular formula C23H16F6N6O3 and a molecular weight of 538.41 g/mol. Its IUPAC name is 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353913
Molecular FormulaC23H16F6N6O3
Molecular Weight538.41 g/mol
Exact Mass538.12
IUPAC Name5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16F6N6O3/c1-11-3-18(23(27,28)29)34-35(11)19-17(12-4-13(20(36)37)9-30-8-12)10-31-21(33-19)32-15-5-14(22(24,25)26)6-16(7-15)38-2/h3-10H,1-2H3,(H,36,37)(H,31,32,33)
InChIKeyAUECXCHYZYQMGF-UHFFFAOYSA-N
XLogP5.52
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.41
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US9765058, Example 2-2-9
CID 86580571
4-(3-Methoxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 9966486
US11053219, Example 202
CID 155279379
Ethyl 7-(3-(3-(trifluoromethoxy)benzamido)phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969393
US9765058, Example 2-3-1
CID 86580573
1-[5-[[4-[[3-[5-(Trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]carbamoyl]pyridin-2-yl]pyrazole-4-carboxylic acid
CID 117925590
Ethyl 4-(3-methoxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11163604
6-[[4-[2-Methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyridine-3-carboxylic acid
CID 166799120
4-(3-Methoxyanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 44561623
4-(4-Methoxyanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 44561771
6-[[4-[2-Methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyridine-2-carboxylic acid
CID 166799125
6-[3-(4-Methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 139220136

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353913) is 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is COc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is AUECXCHYZYQMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N6O3/c1-11-3-18(23(27,28)29)34-35(11)19-17(12-4-13(20(36)37)9-30-8-12)10-31-21(33-19)32-15-5-14(22(24,25)26)6-16(7-15)38-2/h3-10H,1-2H3,(H,36,37)(H,31,32,33).
What are the key properties of 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 538.41 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).