methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate

C24H19F3N6O4 — CID 59353891

IUPACmethyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cccc(C(C)=O)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C24H19F3N6O4/c1-13(34)14-5-4-6-16(9-14)30-23-29-12-18(15-10-17(22(35)37-3)21(36-2)28-11-15)20(31-23)33-8-7-19(32-33)24(25,26)27/h4-12H,1-3H3,(H,29,30,31)
InChIKeyMTSWOMDFWYGUEM-UHFFFAOYSA-N
MW512.45 g/mol
LogP4.48
Rot. Bonds7

About methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate

methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 59353891) has the molecular formula C24H19F3N6O4 and a molecular weight of 512.45 g/mol. Its IUPAC name is methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
PubChem CID59353891
Molecular FormulaC24H19F3N6O4
Molecular Weight512.45 g/mol
Exact Mass512.14
IUPAC Namemethyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cccc(C(C)=O)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C24H19F3N6O4/c1-13(34)14-5-4-6-16(9-14)30-23-29-12-18(15-10-17(22(35)37-3)21(36-2)28-11-15)20(31-23)33-8-7-19(32-33)24(25,26)27/h4-12H,1-3H3,(H,29,30,31)
InChIKeyMTSWOMDFWYGUEM-UHFFFAOYSA-N
XLogP4.48
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 59353891) is methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3cccc(C(C)=O)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.
What is the InChIKey of methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The InChIKey is MTSWOMDFWYGUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O4/c1-13(34)14-5-4-6-16(9-14)30-23-29-12-18(15-10-17(22(35)37-3)21(36-2)28-11-15)20(31-23)33-8-7-19(32-33)24(25,26)27/h4-12H,1-3H3,(H,29,30,31).
What are the key properties of methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 512.45 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 59353891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).