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

C24H20ClF3N6O3 — CID 59353361

IUPACmethyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(C)cc(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OC
InChIInChI=1S/C24H20ClF3N6O3/c1-12-5-15(25)9-16(6-12)31-23-30-11-18(14-8-17(22(35)37-4)21(36-3)29-10-14)20(32-23)34-13(2)7-19(33-34)24(26,27)28/h5-11H,1-4H3,(H,30,31,32)
InChIKeySMLLRFXWUCDXIF-UHFFFAOYSA-N
MW532.91 g/mol
LogP5.55
Rot. Bonds6

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

methyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 59353361) has the molecular formula C24H20ClF3N6O3 and a molecular weight of 532.91 g/mol. Its IUPAC name is methyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
PubChem CID59353361
Molecular FormulaC24H20ClF3N6O3
Molecular Weight532.91 g/mol
Exact Mass532.12
IUPAC Namemethyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(C)cc(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OC
InChIInChI=1S/C24H20ClF3N6O3/c1-12-5-15(25)9-16(6-12)31-23-30-11-18(14-8-17(22(35)37-4)21(36-3)29-10-14)20(32-23)34-13(2)7-19(33-34)24(26,27)28/h5-11H,1-4H3,(H,30,31,32)
InChIKeySMLLRFXWUCDXIF-UHFFFAOYSA-N
XLogP5.55
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.91
LogP ≤ 55.55
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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 59353361) is methyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3cc(C)cc(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OC.
What is the InChIKey of methyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The InChIKey is SMLLRFXWUCDXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O3/c1-12-5-15(25)9-16(6-12)31-23-30-11-18(14-8-17(22(35)37-4)21(36-3)29-10-14)20(32-23)34-13(2)7-19(33-34)24(26,27)28/h5-11H,1-4H3,(H,30,31,32).
What are the key properties of methyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
methyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 532.91 g/mol, XLogP of 5.55, 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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 59353361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).