5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide

C32H27F3N8O8S — CID 59353175

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4ccc5c(c4)oc(=O)n5C)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C32H27F3N8O8S/c1-16-8-26(32(33,34)35)40-43(16)27-23(15-37-30(39-27)38-18-10-19(48-3)12-20(11-18)49-4)17-9-22(29(50-5)36-14-17)28(44)41-52(46,47)21-6-7-24-25(13-21)51-31(45)42(24)2/h6-15H,1-5H3,(H,41,44)(H,37,38,39)
InChIKeyGDEZHOZEEAPDQY-UHFFFAOYSA-N
MW740.68 g/mol
LogP4.38
Rot. Bonds10

About 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide (PubChem CID 59353175) has the molecular formula C32H27F3N8O8S and a molecular weight of 740.68 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-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]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-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide
PubChem CID59353175
Molecular FormulaC32H27F3N8O8S
Molecular Weight740.68 g/mol
Exact Mass740.16
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4ccc5c(c4)oc(=O)n5C)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C32H27F3N8O8S/c1-16-8-26(32(33,34)35)40-43(16)27-23(15-37-30(39-27)38-18-10-19(48-3)12-20(11-18)49-4)17-9-22(29(50-5)36-14-17)28(44)41-52(46,47)21-6-7-24-25(13-21)51-31(45)42(24)2/h6-15H,1-5H3,(H,41,44)(H,37,38,39)
InChIKeyGDEZHOZEEAPDQY-UHFFFAOYSA-N
XLogP4.38
TPSA194.59 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.68
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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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-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]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-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide (CID 59353175) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]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-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]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-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide is COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4ccc5c(c4)oc(=O)n5C)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-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide?
The InChIKey is GDEZHOZEEAPDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N8O8S/c1-16-8-26(32(33,34)35)40-43(16)27-23(15-37-30(39-27)38-18-10-19(48-3)12-20(11-18)49-4)17-9-22(29(50-5)36-14-17)28(44)41-52(46,47)21-6-7-24-25(13-21)51-31(45)42(24)2/h6-15H,1-5H3,(H,41,44)(H,37,38,39).
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-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide?
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide has a molecular weight of 740.68 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 15 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-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 59353175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).