methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate

C20H12ClF3N4O2 — CID 66994916

IUPACmethyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc3nnn(Cc4c(F)ccc(F)c4Cl)c3n2)cc1F
InChIInChI=1S/C20H12ClF3N4O2/c1-30-20(29)11-3-2-10(8-15(11)24)16-6-7-17-19(25-16)28(27-26-17)9-12-13(22)4-5-14(23)18(12)21/h2-8H,9H2,1H3
InChIKeyHFDSLIGWNYUQCZ-UHFFFAOYSA-N
MW432.79 g/mol
LogP4.40
Rot. Bonds4

About methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate

methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate (PubChem CID 66994916) has the molecular formula C20H12ClF3N4O2 and a molecular weight of 432.79 g/mol. Its IUPAC name is methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate
PubChem CID66994916
Molecular FormulaC20H12ClF3N4O2
Molecular Weight432.79 g/mol
Exact Mass432.06
IUPAC Namemethyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc3nnn(Cc4c(F)ccc(F)c4Cl)c3n2)cc1F
InChIInChI=1S/C20H12ClF3N4O2/c1-30-20(29)11-3-2-10(8-15(11)24)16-6-7-17-19(25-16)28(27-26-17)9-12-13(22)4-5-14(23)18(12)21/h2-8H,9H2,1H3
InChIKeyHFDSLIGWNYUQCZ-UHFFFAOYSA-N
XLogP4.40
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine
CID 141320420
2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate
CID 131740796
methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate
CID 172532906
methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate
CID 141370367
4-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide
CID 123942315
2-fluoro-4-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethoxy)benzamide
CID 71766032
2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid
CID 66994823
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 71767761
3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid
CID 135353726
methyl 4-(6-ethylpyrazin-2-yl)-2-fluorobenzoate
CID 147521974
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
2,6-difluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 135353659

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate (CID 66994916) is methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2ccc3nnn(Cc4c(F)ccc(F)c4Cl)c3n2)cc1F.
What is the InChIKey of methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate?
The InChIKey is HFDSLIGWNYUQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O2/c1-30-20(29)11-3-2-10(8-15(11)24)16-6-7-17-19(25-16)28(27-26-17)9-12-13(22)4-5-14(23)18(12)21/h2-8H,9H2,1H3.
What are the key properties of methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate?
methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate has a molecular weight of 432.79 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoate is sourced from PubChem (CID 66994916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).