5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide

C30H28F3N9O8S — CID 59353222

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4cn(C)c(=O)n(C)c4=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C30H28F3N9O8S/c1-15-7-23(30(31,32)33)38-42(15)24-21(13-35-28(37-24)36-17-9-18(48-4)11-19(10-17)49-5)16-8-20(26(50-6)34-12-16)25(43)39-51(46,47)22-14-40(2)29(45)41(3)27(22)44/h7-14H,1-6H3,(H,39,43)(H,35,36,37)
InChIKeyZUQUZOKRWAYVBZ-UHFFFAOYSA-N
MW731.67 g/mol
LogP2.34
Rot. Bonds10

About 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide (PubChem CID 59353222) has the molecular formula C30H28F3N9O8S and a molecular weight of 731.67 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide
PubChem CID59353222
Molecular FormulaC30H28F3N9O8S
Molecular Weight731.67 g/mol
Exact Mass731.17
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4cn(C)c(=O)n(C)c4=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C30H28F3N9O8S/c1-15-7-23(30(31,32)33)38-42(15)24-21(13-35-28(37-24)36-17-9-18(48-4)11-19(10-17)49-5)16-8-20(26(50-6)34-12-16)25(43)39-51(46,47)22-14-40(2)29(45)41(3)27(22)44/h7-14H,1-6H3,(H,39,43)(H,35,36,37)
InChIKeyZUQUZOKRWAYVBZ-UHFFFAOYSA-N
XLogP2.34
TPSA203.45 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.67
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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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]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide (CID 59353222) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide is COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4cn(C)c(=O)n(C)c4=O)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]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide?
The InChIKey is ZUQUZOKRWAYVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N9O8S/c1-15-7-23(30(31,32)33)38-42(15)24-21(13-35-28(37-24)36-17-9-18(48-4)11-19(10-17)49-5)16-8-20(26(50-6)34-12-16)25(43)39-51(46,47)22-14-40(2)29(45)41(3)27(22)44/h7-14H,1-6H3,(H,39,43)(H,35,36,37).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide?
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide has a molecular weight of 731.67 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 16 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]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 59353222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).