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

C23H18ClF3N6O3 — CID 59353356

IUPACmethyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(C)cc(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C23H18ClF3N6O3/c1-12-6-14(24)9-15(7-12)30-22-29-11-17(13-8-16(21(34)36-3)20(35-2)28-10-13)19(31-22)33-5-4-18(32-33)23(25,26)27/h4-11H,1-3H3,(H,29,30,31)
InChIKeyQOEYXFHNHBWZNV-UHFFFAOYSA-N
MW518.88 g/mol
LogP5.24
Rot. Bonds6

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

methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 59353356) has the molecular formula C23H18ClF3N6O3 and a molecular weight of 518.88 g/mol. Its IUPAC name is methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
PubChem CID59353356
Molecular FormulaC23H18ClF3N6O3
Molecular Weight518.88 g/mol
Exact Mass518.11
IUPAC Namemethyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(C)cc(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C23H18ClF3N6O3/c1-12-6-14(24)9-15(7-12)30-22-29-11-17(13-8-16(21(34)36-3)20(35-2)28-10-13)19(31-22)33-5-4-18(32-33)23(25,26)27/h4-11H,1-3H3,(H,29,30,31)
InChIKeyQOEYXFHNHBWZNV-UHFFFAOYSA-N
XLogP5.24
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.88
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 59353356) is methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3cc(C)cc(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.
What is the InChIKey of methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The InChIKey is QOEYXFHNHBWZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O3/c1-12-6-14(24)9-15(7-12)30-22-29-11-17(13-8-16(21(34)36-3)20(35-2)28-10-13)19(31-22)33-5-4-18(32-33)23(25,26)27/h4-11H,1-3H3,(H,29,30,31).
What are the key properties of methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 518.88 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 59353356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).