1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide

C21H22F2N4O5S — CID 163200653

IUPAC1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2ccnc(OCC(F)F)n2)CS(=O)(=O)C1
InChIInChI=1S/C21H22F2N4O5S/c1-20(2)13-8-12(17(28)26-21(3)10-33(30,31)11-21)4-5-14(13)27(18(20)29)16-6-7-24-19(25-16)32-9-15(22)23/h4-8,15H,9-11H2,1-3H3,(H,26,28)
InChIKeyOIVGLYDMITXUGG-UHFFFAOYSA-N
MW480.49 g/mol
LogP1.99
Rot. Bonds6

About 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide

1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide (PubChem CID 163200653) has the molecular formula C21H22F2N4O5S and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide
PubChem CID163200653
Molecular FormulaC21H22F2N4O5S
Molecular Weight480.49 g/mol
Exact Mass480.13
IUPAC Name1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2ccnc(OCC(F)F)n2)CS(=O)(=O)C1
InChIInChI=1S/C21H22F2N4O5S/c1-20(2)13-8-12(17(28)26-21(3)10-33(30,31)11-21)4-5-14(13)27(18(20)29)16-6-7-24-19(25-16)32-9-15(22)23/h4-8,15H,9-11H2,1-3H3,(H,26,28)
InChIKeyOIVGLYDMITXUGG-UHFFFAOYSA-N
XLogP1.99
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide (CID 163200653) is 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide is CC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2ccnc(OCC(F)F)n2)CS(=O)(=O)C1.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide?
The InChIKey is OIVGLYDMITXUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O5S/c1-20(2)13-8-12(17(28)26-21(3)10-33(30,31)11-21)4-5-14(13)27(18(20)29)16-6-7-24-19(25-16)32-9-15(22)23/h4-8,15H,9-11H2,1-3H3,(H,26,28).
What are the key properties of 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide?
1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide is sourced from PubChem (CID 163200653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).