5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one

C25H21F2N5O3 — CID 44512937

IUPAC5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one
SMILESCOCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5ccc(F)c(F)c5)c(=O)c43)cc2c1
InChIInChI=1S/C25H21F2N5O3/c1-15(16-3-6-22-17(11-16)12-19(14-28-22)35-10-9-34-2)32-24-23(29-30-32)7-8-31(25(24)33)18-4-5-20(26)21(27)13-18/h3-8,11-15H,9-10H2,1-2H3/t15-/m0/s1
InChIKeyMOPSJMVERRFXAX-HNNXBMFYSA-N
MW477.47 g/mol
LogP4.04
Rot. Bonds7

About 5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one

5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one (PubChem CID 44512937) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one
PubChem CID44512937
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one
SMILESCOCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5ccc(F)c(F)c5)c(=O)c43)cc2c1
InChIInChI=1S/C25H21F2N5O3/c1-15(16-3-6-22-17(11-16)12-19(14-28-22)35-10-9-34-2)32-24-23(29-30-32)7-8-31(25(24)33)18-4-5-20(26)21(27)13-18/h3-8,11-15H,9-10H2,1-2H3/t15-/m0/s1
InChIKeyMOPSJMVERRFXAX-HNNXBMFYSA-N
XLogP4.04
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one?
The IUPAC name of 5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one (CID 44512937) is 5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one is COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5ccc(F)c(F)c5)c(=O)c43)cc2c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one?
The InChIKey is MOPSJMVERRFXAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-15(16-3-6-22-17(11-16)12-19(14-28-22)35-10-9-34-2)32-24-23(29-30-32)7-8-31(25(24)33)18-4-5-20(26)21(27)13-18/h3-8,11-15H,9-10H2,1-2H3/t15-/m0/s1.
What are the key properties of 5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one?
5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one has a molecular weight of 477.47 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]triazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 44512937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).