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

C23H19F3N6O4 — CID 59353518

IUPAC2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C)cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C23H19F3N6O4/c1-12-6-14(9-15(7-12)35-2)29-22-28-11-17(13-8-16(21(33)34)20(36-3)27-10-13)19(30-22)32-5-4-18(31-32)23(24,25)26/h4-11H,1-3H3,(H,33,34)(H,28,29,30)
InChIKeyDYBCJIDDTMUBHU-UHFFFAOYSA-N
MW500.44 g/mol
LogP4.51
Rot. Bonds7

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

2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353518) has the molecular formula C23H19F3N6O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353518
Molecular FormulaC23H19F3N6O4
Molecular Weight500.44 g/mol
Exact Mass500.14
IUPAC Name2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C)cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C23H19F3N6O4/c1-12-6-14(9-15(7-12)35-2)29-22-28-11-17(13-8-16(21(33)34)20(36-3)27-10-13)19(30-22)32-5-4-18(31-32)23(24,25)26/h4-11H,1-3H3,(H,33,34)(H,28,29,30)
InChIKeyDYBCJIDDTMUBHU-UHFFFAOYSA-N
XLogP4.51
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 7-(3-(3-(trifluoromethoxy)benzamido)phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969393
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
5-methoxy-2-[[2-(2-methylphenyl)-4-pyridin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]amino]benzoic Acid
CID 10367345
2-[[3-(4-Fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrazol-5-yl]amino]pyridine-3-carboxylic acid
CID 11395979
2-[[3-(4-Fluorophenyl)-1-(5-methoxy-2-methylphenyl)pyrazol-5-yl]amino]pyridine-3-carboxylic acid
CID 11407443
2-[[5-Ethyl-4-(6-methoxypyridin-3-yl)-2-(3-methylpyridin-2-yl)pyrazol-3-yl]amino]-5-(trifluoromethoxy)benzoic acid
CID 16660636
2-[[5-Ethyl-2-(3-methylpyridin-2-yl)-4-phenylpyrazol-3-yl]amino]-5-(trifluoromethoxy)benzoic acid
CID 16660802
Ethyl 7-[3-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24968940
3-[5-[[2-(3,4-Dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 53476770

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353518) is 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is COc1cc(C)cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1.
What is the InChIKey of 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is DYBCJIDDTMUBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O4/c1-12-6-14(9-15(7-12)35-2)29-22-28-11-17(13-8-16(21(33)34)20(36-3)27-10-13)19(30-22)32-5-4-18(31-32)23(24,25)26/h4-11H,1-3H3,(H,33,34)(H,28,29,30).
What are the key properties of 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 500.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).