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

C23H26F2N4O5S — CID 163200696

IUPAC1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2nccc(OCC(F)F)n2)CCS(=O)(=O)CC1
InChIInChI=1S/C23H26F2N4O5S/c1-22(2)15-12-14(19(30)28-23(3)7-10-35(32,33)11-8-23)4-5-16(15)29(20(22)31)21-26-9-6-18(27-21)34-13-17(24)25/h4-6,9,12,17H,7-8,10-11,13H2,1-3H3,(H,28,30)
InChIKeyBKSRJBPKMZCSHT-UHFFFAOYSA-N
MW508.55 g/mol
LogP2.77
Rot. Bonds6

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

1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide (PubChem CID 163200696) has the molecular formula C23H26F2N4O5S and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
PubChem CID163200696
Molecular FormulaC23H26F2N4O5S
Molecular Weight508.55 g/mol
Exact Mass508.16
IUPAC Name1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2nccc(OCC(F)F)n2)CCS(=O)(=O)CC1
InChIInChI=1S/C23H26F2N4O5S/c1-22(2)15-12-14(19(30)28-23(3)7-10-35(32,33)11-8-23)4-5-16(15)29(20(22)31)21-26-9-6-18(27-21)34-13-17(24)25/h4-6,9,12,17H,7-8,10-11,13H2,1-3H3,(H,28,30)
InChIKeyBKSRJBPKMZCSHT-UHFFFAOYSA-N
XLogP2.77
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The IUPAC name of 1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide (CID 163200696) is 1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide.
What is the SMILES notation for 1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The canonical SMILES for 1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide is CC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2nccc(OCC(F)F)n2)CCS(=O)(=O)CC1.
What is the InChIKey of 1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The InChIKey is BKSRJBPKMZCSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O5S/c1-22(2)15-12-14(19(30)28-23(3)7-10-35(32,33)11-8-23)4-5-16(15)29(20(22)31)21-26-9-6-18(27-21)34-13-17(24)25/h4-6,9,12,17H,7-8,10-11,13H2,1-3H3,(H,28,30).
What are the key properties of 1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide is sourced from PubChem (CID 163200696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).