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

C25H20F3N7O2 — CID 68646872

IUPACethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C#N)c3)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C25H20F3N7O2/c1-4-37-23(36)18-9-17(11-30-12-18)20-13-31-24(32-19-6-14(2)5-16(8-19)10-29)33-22(20)35-15(3)7-21(34-35)25(26,27)28/h5-9,11-13H,4H2,1-3H3,(H,31,32,33)
InChIKeyQBMCGGOHOYJDJH-UHFFFAOYSA-N
MW507.48 g/mol
LogP5.15
Rot. Bonds6

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

ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 68646872) has the molecular formula C25H20F3N7O2 and a molecular weight of 507.48 g/mol. Its IUPAC name is ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID68646872
Molecular FormulaC25H20F3N7O2
Molecular Weight507.48 g/mol
Exact Mass507.16
IUPAC Nameethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C#N)c3)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C25H20F3N7O2/c1-4-37-23(36)18-9-17(11-30-12-18)20-13-31-24(32-19-6-14(2)5-16(8-19)10-29)33-22(20)35-15(3)7-21(34-35)25(26,27)28/h5-9,11-13H,4H2,1-3H3,(H,31,32,33)
InChIKeyQBMCGGOHOYJDJH-UHFFFAOYSA-N
XLogP5.15
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 55.15
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-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 68646872) is ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C#N)c3)nc2-n2nc(C(F)(F)F)cc2C)c1.
What is the InChIKey of ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is QBMCGGOHOYJDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O2/c1-4-37-23(36)18-9-17(11-30-12-18)20-13-31-24(32-19-6-14(2)5-16(8-19)10-29)33-22(20)35-15(3)7-21(34-35)25(26,27)28/h5-9,11-13H,4H2,1-3H3,(H,31,32,33).
What are the key properties of ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 507.48 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 68646872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).