methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate

C26H26F3N7O6S — CID 59353382

IUPACmethyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1NCCS(C)(=O)=O
InChIInChI=1S/C26H26F3N7O6S/c1-40-17-10-16(11-18(12-17)41-2)33-25-32-14-20(23(34-25)36-7-5-21(35-36)26(27,28)29)15-9-19(24(37)42-3)22(31-13-15)30-6-8-43(4,38)39/h5,7,9-14H,6,8H2,1-4H3,(H,30,31)(H,32,33,34)
InChIKeyFGBVDQOJYBFVFR-UHFFFAOYSA-N
MW621.60 g/mol
LogP3.75
Rot. Bonds11

About methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate

methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate (PubChem CID 59353382) has the molecular formula C26H26F3N7O6S and a molecular weight of 621.60 g/mol. Its IUPAC name is methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate
PubChem CID59353382
Molecular FormulaC26H26F3N7O6S
Molecular Weight621.60 g/mol
Exact Mass621.16
IUPAC Namemethyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1NCCS(C)(=O)=O
InChIInChI=1S/C26H26F3N7O6S/c1-40-17-10-16(11-18(12-17)41-2)33-25-32-14-20(23(34-25)36-7-5-21(35-36)26(27,28)29)15-9-19(24(37)42-3)22(31-13-15)30-6-8-43(4,38)39/h5,7,9-14H,6,8H2,1-4H3,(H,30,31)(H,32,33,34)
InChIKeyFGBVDQOJYBFVFR-UHFFFAOYSA-N
XLogP3.75
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.60
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate (CID 59353382) is methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1NCCS(C)(=O)=O.
What is the InChIKey of methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate?
The InChIKey is FGBVDQOJYBFVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O6S/c1-40-17-10-16(11-18(12-17)41-2)33-25-32-14-20(23(34-25)36-7-5-21(35-36)26(27,28)29)15-9-19(24(37)42-3)22(31-13-15)30-6-8-43(4,38)39/h5,7,9-14H,6,8H2,1-4H3,(H,30,31)(H,32,33,34).
What are the key properties of methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate?
methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate has a molecular weight of 621.60 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 59353382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).