4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one

C17H11F7N2O2 — CID 121386305

IUPAC4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one
SMILESO=C1N(Cc2cccc(C(F)(F)F)n2)c2cccc(C(O)C(F)F)c2C1(F)F
InChIInChI=1S/C17H11F7N2O2/c18-14(19)13(27)9-4-2-5-10-12(9)16(20,21)15(28)26(10)7-8-3-1-6-11(25-8)17(22,23)24/h1-6,13-14,27H,7H2
InChIKeyMFLHWGIYTKNSCT-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.04
Rot. Bonds4

About 4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one

4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one (PubChem CID 121386305) has the molecular formula C17H11F7N2O2 and a molecular weight of 408.27 g/mol. Its IUPAC name is 4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one.

Molecular Properties

Compound Name4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one
PubChem CID121386305
Molecular FormulaC17H11F7N2O2
Molecular Weight408.27 g/mol
Exact Mass408.07
IUPAC Name4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one
SMILESO=C1N(Cc2cccc(C(F)(F)F)n2)c2cccc(C(O)C(F)F)c2C1(F)F
InChIInChI=1S/C17H11F7N2O2/c18-14(19)13(27)9-4-2-5-10-12(9)16(20,21)15(28)26(10)7-8-3-1-6-11(25-8)17(22,23)24/h1-6,13-14,27H,7H2
InChIKeyMFLHWGIYTKNSCT-UHFFFAOYSA-N
XLogP4.04
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one?
The IUPAC name of 4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one (CID 121386305) is 4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one.
What is the SMILES notation for 4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one?
The canonical SMILES for 4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one is O=C1N(Cc2cccc(C(F)(F)F)n2)c2cccc(C(O)C(F)F)c2C1(F)F.
What is the InChIKey of 4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one?
The InChIKey is MFLHWGIYTKNSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F7N2O2/c18-14(19)13(27)9-4-2-5-10-12(9)16(20,21)15(28)26(10)7-8-3-1-6-11(25-8)17(22,23)24/h1-6,13-14,27H,7H2.
What are the key properties of 4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one?
4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one has a molecular weight of 408.27 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one is sourced from PubChem (CID 121386305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).