2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide

C25H21F6N7O5S — CID 59354251

IUPAC2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(C)(=O)=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F6N7O5S/c1-12-5-19(25(29,30)31)36-38(12)20-18(13-6-17(22(43-3)32-10-13)21(39)37-44(4,40)41)11-33-23(35-20)34-15-7-14(24(26,27)28)8-16(9-15)42-2/h5-11H,1-4H3,(H,37,39)(H,33,34,35)
InChIKeyOSSHNMGOAIQICW-UHFFFAOYSA-N
MW645.54 g/mol
LogP4.52
Rot. Bonds8

About 2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide

2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide (PubChem CID 59354251) has the molecular formula C25H21F6N7O5S and a molecular weight of 645.54 g/mol. Its IUPAC name is 2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide
PubChem CID59354251
Molecular FormulaC25H21F6N7O5S
Molecular Weight645.54 g/mol
Exact Mass645.12
IUPAC Name2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(C)(=O)=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F6N7O5S/c1-12-5-19(25(29,30)31)36-38(12)20-18(13-6-17(22(43-3)32-10-13)21(39)37-44(4,40)41)11-33-23(35-20)34-15-7-14(24(26,27)28)8-16(9-15)42-2/h5-11H,1-4H3,(H,37,39)(H,33,34,35)
InChIKeyOSSHNMGOAIQICW-UHFFFAOYSA-N
XLogP4.52
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide?
The IUPAC name of 2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide (CID 59354251) is 2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide is COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(C)(=O)=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide?
The InChIKey is OSSHNMGOAIQICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N7O5S/c1-12-5-19(25(29,30)31)36-38(12)20-18(13-6-17(22(43-3)32-10-13)21(39)37-44(4,40)41)11-33-23(35-20)34-15-7-14(24(26,27)28)8-16(9-15)42-2/h5-11H,1-4H3,(H,37,39)(H,33,34,35).
What are the key properties of 2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide?
2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide has a molecular weight of 645.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 59354251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).