[(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate

C25H19F2N5O3 — CID 121362100

IUPAC[(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)c1cccc2c1C(F)(F)C(=O)N2Cc1cncc(-n2ccnn2)c1
InChIInChI=1S/C25H19F2N5O3/c1-16(35-23(33)18-6-3-2-4-7-18)20-8-5-9-21-22(20)25(26,27)24(34)31(21)15-17-12-19(14-28-13-17)32-11-10-29-30-32/h2-14,16H,15H2,1H3/t16-/m0/s1
InChIKeyKABDSJNUBHLOGF-INIZCTEOSA-N
MW475.46 g/mol
LogP4.22
Rot. Bonds6

About [(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate

[(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate (PubChem CID 121362100) has the molecular formula C25H19F2N5O3 and a molecular weight of 475.46 g/mol. Its IUPAC name is [(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate
PubChem CID121362100
Molecular FormulaC25H19F2N5O3
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Name[(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)c1cccc2c1C(F)(F)C(=O)N2Cc1cncc(-n2ccnn2)c1
InChIInChI=1S/C25H19F2N5O3/c1-16(35-23(33)18-6-3-2-4-7-18)20-8-5-9-21-22(20)25(26,27)24(34)31(21)15-17-12-19(14-28-13-17)32-11-10-29-30-32/h2-14,16H,15H2,1H3/t16-/m0/s1
InChIKeyKABDSJNUBHLOGF-INIZCTEOSA-N
XLogP4.22
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate?
The IUPAC name of [(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate (CID 121362100) is [(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate.
What is the SMILES notation for [(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate?
The canonical SMILES for [(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate is C[C@H](OC(=O)c1ccccc1)c1cccc2c1C(F)(F)C(=O)N2Cc1cncc(-n2ccnn2)c1.
What is the InChIKey of [(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate?
The InChIKey is KABDSJNUBHLOGF-INIZCTEOSA-N. The full InChI is InChI=1S/C25H19F2N5O3/c1-16(35-23(33)18-6-3-2-4-7-18)20-8-5-9-21-22(20)25(26,27)24(34)31(21)15-17-12-19(14-28-13-17)32-11-10-29-30-32/h2-14,16H,15H2,1H3/t16-/m0/s1.
What are the key properties of [(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate?
[(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate has a molecular weight of 475.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3,3-difluoro-2-oxo-1-[[5-(triazol-1-yl)-3-pyridinyl]methyl]indol-4-yl]ethyl] benzoate is sourced from PubChem (CID 121362100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).