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

C23H26F2N4O5S — CID 163200695

IUPAC1-[5-(2,2-difluoroethoxy)pyridazin-3-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)N3c2cc(OCC(F)F)cnn2)CCS(=O)(=O)CC1
InChIInChI=1S/C23H26F2N4O5S/c1-22(2)16-10-14(20(30)27-23(3)6-8-35(32,33)9-7-23)4-5-17(16)29(21(22)31)19-11-15(12-26-28-19)34-13-18(24)25/h4-5,10-12,18H,6-9,13H2,1-3H3,(H,27,30)
InChIKeyJHQRJMVPBMBLQF-UHFFFAOYSA-N
MW508.55 g/mol
LogP2.77
Rot. Bonds6

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

1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide (PubChem CID 163200695) has the molecular formula C23H26F2N4O5S and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide.

Molecular Properties

Compound Name1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
PubChem CID163200695
Molecular FormulaC23H26F2N4O5S
Molecular Weight508.55 g/mol
Exact Mass508.16
IUPAC Name1-[5-(2,2-difluoroethoxy)pyridazin-3-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)N3c2cc(OCC(F)F)cnn2)CCS(=O)(=O)CC1
InChIInChI=1S/C23H26F2N4O5S/c1-22(2)16-10-14(20(30)27-23(3)6-8-35(32,33)9-7-23)4-5-17(16)29(21(22)31)19-11-15(12-26-28-19)34-13-18(24)25/h4-5,10-12,18H,6-9,13H2,1-3H3,(H,27,30)
InChIKeyJHQRJMVPBMBLQF-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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Related Compounds

1-[4-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
CID 163200709
1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one
CID 164969712
1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide
CID 163200781
1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
CID 165028839
1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide
CID 163200744
1-[3-(2,2-difluoroethoxy)phenyl]-3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200548
1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-3,3-dimethyl-N-(4-methyloxan-4-yl)-2-oxoindole-5-carboxamide
CID 175443288
1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one
CID 165028398
3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one
CID 164966938
5-[3-(2,2-difluoroethoxy)pyrazin-2-yl]oxy-3-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyridine-2-carboxamide
CID 176912934
1-[1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-3,3-dimethyl-2-methylideneindol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[4-(difluoromethoxy)-2-pyridinyl]-6-fluoro-3,3-dimethyl-2-methylideneindol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[6-fluoro-1-[4-(2-fluoro-2-methylpropoxy)-2-pyridinyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one;1-[1-[5-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone
CID 164983428
1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 165067846

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The IUPAC name of 1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide (CID 163200695) is 1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide.
What is the SMILES notation for 1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The canonical SMILES for 1-[5-(2,2-difluoroethoxy)pyridazin-3-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)N3c2cc(OCC(F)F)cnn2)CCS(=O)(=O)CC1.
What is the InChIKey of 1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The InChIKey is JHQRJMVPBMBLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O5S/c1-22(2)16-10-14(20(30)27-23(3)6-8-35(32,33)9-7-23)4-5-17(16)29(21(22)31)19-11-15(12-26-28-19)34-13-18(24)25/h4-5,10-12,18H,6-9,13H2,1-3H3,(H,27,30).
What are the key properties of 1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
1-[5-(2,2-difluoroethoxy)pyridazin-3-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-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide is sourced from PubChem (CID 163200695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).