5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one

C26H29F3N2O5S — CID 164953452

IUPAC5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one
SMILESCCOc1cc(N2C(=O)C(C)(C)c3cc(C(=O)CC4(C(F)F)CCS(=O)(=O)CC4)c(F)cc32)c(C)cn1
InChIInChI=1S/C26H29F3N2O5S/c1-5-36-22-12-19(15(2)14-30-22)31-20-11-18(27)16(10-17(20)25(3,4)24(31)33)21(32)13-26(23(28)29)6-8-37(34,35)9-7-26/h10-12,14,23H,5-9,13H2,1-4H3
InChIKeyCRDDBZGWVDNSGF-UHFFFAOYSA-N
MW538.59 g/mol
LogP4.92
Rot. Bonds7

About 5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one

5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one (PubChem CID 164953452) has the molecular formula C26H29F3N2O5S and a molecular weight of 538.59 g/mol. Its IUPAC name is 5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one
PubChem CID164953452
Molecular FormulaC26H29F3N2O5S
Molecular Weight538.59 g/mol
Exact Mass538.17
IUPAC Name5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one
SMILESCCOc1cc(N2C(=O)C(C)(C)c3cc(C(=O)CC4(C(F)F)CCS(=O)(=O)CC4)c(F)cc32)c(C)cn1
InChIInChI=1S/C26H29F3N2O5S/c1-5-36-22-12-19(15(2)14-30-22)31-20-11-18(27)16(10-17(20)25(3,4)24(31)33)21(32)13-26(23(28)29)6-8-37(34,35)9-7-26/h10-12,14,23H,5-9,13H2,1-4H3
InChIKeyCRDDBZGWVDNSGF-UHFFFAOYSA-N
XLogP4.92
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one?
The IUPAC name of 5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one (CID 164953452) is 5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one.
What is the SMILES notation for 5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one?
The canonical SMILES for 5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one is CCOc1cc(N2C(=O)C(C)(C)c3cc(C(=O)CC4(C(F)F)CCS(=O)(=O)CC4)c(F)cc32)c(C)cn1.
What is the InChIKey of 5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one?
The InChIKey is CRDDBZGWVDNSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O5S/c1-5-36-22-12-19(15(2)14-30-22)31-20-11-18(27)16(10-17(20)25(3,4)24(31)33)21(32)13-26(23(28)29)6-8-37(34,35)9-7-26/h10-12,14,23H,5-9,13H2,1-4H3.
What are the key properties of 5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one?
5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one has a molecular weight of 538.59 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(difluoromethyl)-1,1-dioxothian-4-yl]acetyl]-1-(2-ethoxy-5-methyl-4-pyridinyl)-6-fluoro-3,3-dimethylindol-2-one is sourced from PubChem (CID 164953452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).