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

C22H15ClF4N6O3 — CID 59353319

IUPACmethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C22H15ClF4N6O3/c1-35-19-13(20(34)36-2)7-11(9-28-19)14-10-29-21(30-12-3-4-16(24)15(23)8-12)31-18(14)33-6-5-17(32-33)22(25,26)27/h3-10H,1-2H3,(H,29,30,31)
InChIKeyHKBFRRIDSXVDRZ-UHFFFAOYSA-N
MW522.85 g/mol
LogP5.07
Rot. Bonds6

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

methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 59353319) has the molecular formula C22H15ClF4N6O3 and a molecular weight of 522.85 g/mol. Its IUPAC name is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
PubChem CID59353319
Molecular FormulaC22H15ClF4N6O3
Molecular Weight522.85 g/mol
Exact Mass522.08
IUPAC Namemethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C22H15ClF4N6O3/c1-35-19-13(20(34)36-2)7-11(9-28-19)14-10-29-21(30-12-3-4-16(24)15(23)8-12)31-18(14)33-6-5-17(32-33)22(25,26)27/h3-10H,1-2H3,(H,29,30,31)
InChIKeyHKBFRRIDSXVDRZ-UHFFFAOYSA-N
XLogP5.07
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.85
LogP ≤ 55.07
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-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 59353319) is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.
What is the InChIKey of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The InChIKey is HKBFRRIDSXVDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N6O3/c1-35-19-13(20(34)36-2)7-11(9-28-19)14-10-29-21(30-12-3-4-16(24)15(23)8-12)31-18(14)33-6-5-17(32-33)22(25,26)27/h3-10H,1-2H3,(H,29,30,31).
What are the key properties of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 522.85 g/mol, XLogP of 5.07, 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-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 59353319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).