5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide

C26H23F6N7O6S — CID 59353650

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)CC(F)(F)F)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C26H23F6N7O6S/c1-13-5-20(26(30,31)32)37-39(13)21-19(11-34-24(36-21)35-15-7-16(43-2)9-17(8-15)44-3)14-6-18(23(45-4)33-10-14)22(40)38-46(41,42)12-25(27,28)29/h5-11H,12H2,1-4H3,(H,38,40)(H,34,35,36)
InChIKeyXRFYMLSUSOVMCQ-UHFFFAOYSA-N
MW675.57 g/mol
LogP4.44
Rot. Bonds10

About 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide (PubChem CID 59353650) has the molecular formula C26H23F6N7O6S and a molecular weight of 675.57 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide
PubChem CID59353650
Molecular FormulaC26H23F6N7O6S
Molecular Weight675.57 g/mol
Exact Mass675.13
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)CC(F)(F)F)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C26H23F6N7O6S/c1-13-5-20(26(30,31)32)37-39(13)21-19(11-34-24(36-21)35-15-7-16(43-2)9-17(8-15)44-3)14-6-18(23(45-4)33-10-14)22(40)38-46(41,42)12-25(27,28)29/h5-11H,12H2,1-4H3,(H,38,40)(H,34,35,36)
InChIKeyXRFYMLSUSOVMCQ-UHFFFAOYSA-N
XLogP4.44
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.57
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide (CID 59353650) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide is COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)CC(F)(F)F)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1.
What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide?
The InChIKey is XRFYMLSUSOVMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N7O6S/c1-13-5-20(26(30,31)32)37-39(13)21-19(11-34-24(36-21)35-15-7-16(43-2)9-17(8-15)44-3)14-6-18(23(45-4)33-10-14)22(40)38-46(41,42)12-25(27,28)29/h5-11H,12H2,1-4H3,(H,38,40)(H,34,35,36).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide?
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide has a molecular weight of 675.57 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 59353650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).