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

C17H12ClF5N2O2 — CID 121361835

IUPAC1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1cc(C(F)(F)F)c(Cl)cn1
InChIInChI=1S/C17H12ClF5N2O2/c1-8(26)10-3-2-4-13-14(10)16(19,20)15(27)25(13)7-9-5-11(17(21,22)23)12(18)6-24-9/h2-6,8,26H,7H2,1H3/t8-/m0/s1
InChIKeyXJOYFDOTALYLOV-QMMMGPOBSA-N
MW406.74 g/mol
LogP4.45
Rot. Bonds3

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

1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one (PubChem CID 121361835) has the molecular formula C17H12ClF5N2O2 and a molecular weight of 406.74 g/mol. Its IUPAC name is 1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one.

Molecular Properties

Compound Name1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
PubChem CID121361835
Molecular FormulaC17H12ClF5N2O2
Molecular Weight406.74 g/mol
Exact Mass406.05
IUPAC Name1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1cc(C(F)(F)F)c(Cl)cn1
InChIInChI=1S/C17H12ClF5N2O2/c1-8(26)10-3-2-4-13-14(10)16(19,20)15(27)25(13)7-9-5-11(17(21,22)23)12(18)6-24-9/h2-6,8,26H,7H2,1H3/t8-/m0/s1
InChIKeyXJOYFDOTALYLOV-QMMMGPOBSA-N
XLogP4.45
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.74
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The IUPAC name of 1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one (CID 121361835) is 1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one.
What is the SMILES notation for 1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The canonical SMILES for 1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one is C[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1cc(C(F)(F)F)c(Cl)cn1.
What is the InChIKey of 1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The InChIKey is XJOYFDOTALYLOV-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H12ClF5N2O2/c1-8(26)10-3-2-4-13-14(10)16(19,20)15(27)25(13)7-9-5-11(17(21,22)23)12(18)6-24-9/h2-6,8,26H,7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one has a molecular weight of 406.74 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one is sourced from PubChem (CID 121361835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).