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

C29H26F3N9O8S — CID 59353327

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C29H26F3N9O8S/c1-13-6-21(29(30,31)32)39-41(13)23-20(12-34-27(37-23)36-16-8-17(47-3)10-18(9-16)48-4)15-7-19(26(49-5)33-11-15)24(42)40-50(45,46)22-14(2)35-28(44)38-25(22)43/h6-12H,1-5H3,(H,40,42)(H,34,36,37)(H2,35,38,43,44)
InChIKeyXRHZASINODWOJQ-UHFFFAOYSA-N
MW717.64 g/mol
LogP2.62
Rot. Bonds10

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

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyridine-3-carboxamide (PubChem CID 59353327) has the molecular formula C29H26F3N9O8S and a molecular weight of 717.64 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-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-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-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyridine-3-carboxamide
PubChem CID59353327
Molecular FormulaC29H26F3N9O8S
Molecular Weight717.64 g/mol
Exact Mass717.16
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C29H26F3N9O8S/c1-13-6-21(29(30,31)32)39-41(13)23-20(12-34-27(37-23)36-16-8-17(47-3)10-18(9-16)48-4)15-7-19(26(49-5)33-11-15)24(42)40-50(45,46)22-14(2)35-28(44)38-25(22)43/h6-12H,1-5H3,(H,40,42)(H,34,36,37)(H2,35,38,43,44)
InChIKeyXRHZASINODWOJQ-UHFFFAOYSA-N
XLogP2.62
TPSA225.17 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.64
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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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-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-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-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyridine-3-carboxamide (CID 59353327) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-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-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-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-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyridine-3-carboxamide is COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4c(C)[nH]c(=O)[nH]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]-2-methoxy-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyridine-3-carboxamide?
The InChIKey is XRHZASINODWOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N9O8S/c1-13-6-21(29(30,31)32)39-41(13)23-20(12-34-27(37-23)36-16-8-17(47-3)10-18(9-16)48-4)15-7-19(26(49-5)33-11-15)24(42)40-50(45,46)22-14(2)35-28(44)38-25(22)43/h6-12H,1-5H3,(H,40,42)(H,34,36,37)(H2,35,38,43,44).
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-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyridine-3-carboxamide?
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyridine-3-carboxamide has a molecular weight of 717.64 g/mol, XLogP of 2.62, 10 rotatable bonds, 4 hydrogen bond donors, and 14 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-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 59353327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).