5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

C23H19F3N6O3 — CID 70900927

IUPAC5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(=O)c1cccc(Nc2ncc(-c3cncc(C(=O)O)c3)c(N3NC(C(F)(F)F)C=C3C)n2)c1
InChIInChI=1S/C23H19F3N6O3/c1-12-6-19(23(24,25)26)31-32(12)20-18(15-7-16(21(34)35)10-27-9-15)11-28-22(30-20)29-17-5-3-4-14(8-17)13(2)33/h3-11,19,31H,1-2H3,(H,34,35)(H,28,29,30)
InChIKeyQOBBWHZXYFQULS-UHFFFAOYSA-N
MW484.44 g/mol
LogP4.34
Rot. Bonds6

About 5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 70900927) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is 5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID70900927
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC Name5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(=O)c1cccc(Nc2ncc(-c3cncc(C(=O)O)c3)c(N3NC(C(F)(F)F)C=C3C)n2)c1
InChIInChI=1S/C23H19F3N6O3/c1-12-6-19(23(24,25)26)31-32(12)20-18(15-7-16(21(34)35)10-27-9-15)11-28-22(30-20)29-17-5-3-4-14(8-17)13(2)33/h3-11,19,31H,1-2H3,(H,34,35)(H,28,29,30)
InChIKeyQOBBWHZXYFQULS-UHFFFAOYSA-N
XLogP4.34
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 70900927) is 5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is CC(=O)c1cccc(Nc2ncc(-c3cncc(C(=O)O)c3)c(N3NC(C(F)(F)F)C=C3C)n2)c1.
What is the InChIKey of 5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is QOBBWHZXYFQULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-12-6-19(23(24,25)26)31-32(12)20-18(15-7-16(21(34)35)10-27-9-15)11-28-22(30-20)29-17-5-3-4-14(8-17)13(2)33/h3-11,19,31H,1-2H3,(H,34,35)(H,28,29,30).
What are the key properties of 5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 484.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-acetylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70900927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).