3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one

C17H13F5N2O2 — CID 121362070

IUPAC3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H13F5N2O2/c1-9(25)12-3-2-4-13-14(12)16(18,19)15(26)24(13)8-11-6-5-10(7-23-11)17(20,21)22/h2-7,9,25H,8H2,1H3/t9-/m0/s1
InChIKeyCUXFNWRMCKPCPJ-VIFPVBQESA-N
MW372.29 g/mol
LogP3.79
Rot. Bonds3

About 3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one

3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one (PubChem CID 121362070) has the molecular formula C17H13F5N2O2 and a molecular weight of 372.29 g/mol. Its IUPAC name is 3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one.

Molecular Properties

Compound Name3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one
PubChem CID121362070
Molecular FormulaC17H13F5N2O2
Molecular Weight372.29 g/mol
Exact Mass372.09
IUPAC Name3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H13F5N2O2/c1-9(25)12-3-2-4-13-14(12)16(18,19)15(26)24(13)8-11-6-5-10(7-23-11)17(20,21)22/h2-7,9,25H,8H2,1H3/t9-/m0/s1
InChIKeyCUXFNWRMCKPCPJ-VIFPVBQESA-N
XLogP3.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one?
The IUPAC name of 3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one (CID 121362070) is 3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one.
What is the SMILES notation for 3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one?
The canonical SMILES for 3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one is C[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one?
The InChIKey is CUXFNWRMCKPCPJ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13F5N2O2/c1-9(25)12-3-2-4-13-14(12)16(18,19)15(26)24(13)8-11-6-5-10(7-23-11)17(20,21)22/h2-7,9,25H,8H2,1H3/t9-/m0/s1.
What are the key properties of 3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one?
3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one has a molecular weight of 372.29 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one is sourced from PubChem (CID 121362070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).