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

C24H26F3N3O5S — CID 163200694

IUPAC1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-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)c2F)CCS(=O)(=O)CC1
InChIInChI=1S/C24H26F3N3O5S/c1-23(2)15-12-14(21(31)29-24(3)7-10-36(33,34)11-8-24)4-5-16(15)30(22(23)32)20-19(27)17(6-9-28-20)35-13-18(25)26/h4-6,9,12,18H,7-8,10-11,13H2,1-3H3,(H,29,31)
InChIKeyZPRCOMUMUOKFDD-UHFFFAOYSA-N
MW525.55 g/mol
LogP3.52
Rot. Bonds6

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

1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide (PubChem CID 163200694) has the molecular formula C24H26F3N3O5S and a molecular weight of 525.55 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
PubChem CID163200694
Molecular FormulaC24H26F3N3O5S
Molecular Weight525.55 g/mol
Exact Mass525.15
IUPAC Name1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-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)c2F)CCS(=O)(=O)CC1
InChIInChI=1S/C24H26F3N3O5S/c1-23(2)15-12-14(21(31)29-24(3)7-10-36(33,34)11-8-24)4-5-16(15)30(22(23)32)20-19(27)17(6-9-28-20)35-13-18(25)26/h4-6,9,12,18H,7-8,10-11,13H2,1-3H3,(H,29,31)
InChIKeyZPRCOMUMUOKFDD-UHFFFAOYSA-N
XLogP3.52
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The IUPAC name of 1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide (CID 163200694) is 1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-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)-3-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The canonical SMILES for 1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-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)c2F)CCS(=O)(=O)CC1.
What is the InChIKey of 1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The InChIKey is ZPRCOMUMUOKFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5S/c1-23(2)15-12-14(21(31)29-24(3)7-10-36(33,34)11-8-24)4-5-16(15)30(22(23)32)20-19(27)17(6-9-28-20)35-13-18(25)26/h4-6,9,12,18H,7-8,10-11,13H2,1-3H3,(H,29,31).
What are the key properties of 1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide has a molecular weight of 525.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethoxy)-3-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide is sourced from PubChem (CID 163200694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).