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

C25H21F3N6O3 — CID 59354077

IUPACethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cccc(C(C)=O)c3)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C25H21F3N6O3/c1-4-37-23(36)18-9-17(11-29-12-18)20-13-30-24(31-19-7-5-6-16(10-19)15(3)35)32-22(20)34-14(2)8-21(33-34)25(26,27)28/h5-13H,4H2,1-3H3,(H,30,31,32)
InChIKeyICBOLJLHSISRIW-UHFFFAOYSA-N
MW510.48 g/mol
LogP5.17
Rot. Bonds7

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

ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59354077) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59354077
Molecular FormulaC25H21F3N6O3
Molecular Weight510.48 g/mol
Exact Mass510.16
IUPAC Nameethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cccc(C(C)=O)c3)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C25H21F3N6O3/c1-4-37-23(36)18-9-17(11-29-12-18)20-13-30-24(31-19-7-5-6-16(10-19)15(3)35)32-22(20)34-14(2)8-21(33-34)25(26,27)28/h5-13H,4H2,1-3H3,(H,30,31,32)
InChIKeyICBOLJLHSISRIW-UHFFFAOYSA-N
XLogP5.17
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59354077) is ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cccc(C(C)=O)c3)nc2-n2nc(C(F)(F)F)cc2C)c1.
What is the InChIKey of ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is ICBOLJLHSISRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c1-4-37-23(36)18-9-17(11-29-12-18)20-13-30-24(31-19-7-5-6-16(10-19)15(3)35)32-22(20)34-14(2)8-21(33-34)25(26,27)28/h5-13H,4H2,1-3H3,(H,30,31,32).
What are the key properties of ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 510.48 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59354077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).