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

C24H18F3N7O4 — CID 68617978

IUPACmethyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(C#N)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C24H18F3N7O4/c1-36-16-7-13(10-28)6-15(9-16)31-23-30-12-18(14-8-17(22(35)38-3)21(37-2)29-11-14)20(32-23)34-5-4-19(33-34)24(25,26)27/h4-9,11-12H,1-3H3,(H,30,31,32)
InChIKeyXCEHMAYJKJMGNK-UHFFFAOYSA-N
MW525.45 g/mol
LogP4.16
Rot. Bonds7

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

methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 68617978) has the molecular formula C24H18F3N7O4 and a molecular weight of 525.45 g/mol. Its IUPAC name is methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
PubChem CID68617978
Molecular FormulaC24H18F3N7O4
Molecular Weight525.45 g/mol
Exact Mass525.14
IUPAC Namemethyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(C#N)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C24H18F3N7O4/c1-36-16-7-13(10-28)6-15(9-16)31-23-30-12-18(14-8-17(22(35)38-3)21(37-2)29-11-14)20(32-23)34-5-4-19(33-34)24(25,26)27/h4-9,11-12H,1-3H3,(H,30,31,32)
InChIKeyXCEHMAYJKJMGNK-UHFFFAOYSA-N
XLogP4.16
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 68617978) is methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3cc(C#N)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.
What is the InChIKey of methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The InChIKey is XCEHMAYJKJMGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O4/c1-36-16-7-13(10-28)6-15(9-16)31-23-30-12-18(14-8-17(22(35)38-3)21(37-2)29-11-14)20(32-23)34-5-4-19(33-34)24(25,26)27/h4-9,11-12H,1-3H3,(H,30,31,32).
What are the key properties of methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 525.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 68617978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).