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

C23H19F3N6O2 — CID 59353631

IUPACethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cccc(C)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H19F3N6O2/c1-3-34-21(33)16-10-15(11-27-12-16)18-13-28-22(29-17-6-4-5-14(2)9-17)30-20(18)32-8-7-19(31-32)23(24,25)26/h4-13H,3H2,1-2H3,(H,28,29,30)
InChIKeyZGQYZNOSSQMBJC-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.97
Rot. Bonds6

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

ethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353631) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is ethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353631
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Nameethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cccc(C)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H19F3N6O2/c1-3-34-21(33)16-10-15(11-27-12-16)18-13-28-22(29-17-6-4-5-14(2)9-17)30-20(18)32-8-7-19(31-32)23(24,25)26/h4-13H,3H2,1-2H3,(H,28,29,30)
InChIKeyZGQYZNOSSQMBJC-UHFFFAOYSA-N
XLogP4.97
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353631) is ethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cccc(C)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of ethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is ZGQYZNOSSQMBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-3-34-21(33)16-10-15(11-27-12-16)18-13-28-22(29-17-6-4-5-14(2)9-17)30-20(18)32-8-7-19(31-32)23(24,25)26/h4-13H,3H2,1-2H3,(H,28,29,30).
What are the key properties of ethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).