2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate

C22H13FN5O2- — CID 131740796

IUPAC2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate
SMILESO=C([O-])c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F
InChIInChI=1S/C22H14FN5O2/c23-17-11-15(4-5-16(17)22(29)30)19-7-8-20-21(25-19)28(27-26-20)12-13-3-6-18-14(10-13)2-1-9-24-18/h1-11H,12H2,(H,29,30)/p-1
InChIKeyXNGXKDLIFZFNCJ-UHFFFAOYSA-M
MW398.38 g/mol
LogP2.59
Rot. Bonds4

About 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate

2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate (PubChem CID 131740796) has the molecular formula C22H13FN5O2- and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate.

Molecular Properties

Compound Name2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate
PubChem CID131740796
Molecular FormulaC22H13FN5O2-
Molecular Weight398.38 g/mol
Exact Mass398.11
IUPAC Name2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate
SMILESO=C([O-])c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F
InChIInChI=1S/C22H14FN5O2/c23-17-11-15(4-5-16(17)22(29)30)19-7-8-20-21(25-19)28(27-26-20)12-13-3-6-18-14(10-13)2-1-9-24-18/h1-11H,12H2,(H,29,30)/p-1
InChIKeyXNGXKDLIFZFNCJ-UHFFFAOYSA-M
XLogP2.59
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid
CID 66994823
6-[[5-(3-fluorophenyl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 54670606
3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid
CID 135353726
6-[[5-[3-fluoro-4-(2-methylpropoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 54670881
N-[2,6-difluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]formamide
CID 162489857
N-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 54670238
6-[[5-(2-chloro-4-pyridinyl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 58514686
4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine
CID 123177410
2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide
CID 123641836
6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 58514805
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
1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one
CID 58514614

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate?
The IUPAC name of 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate (CID 131740796) is 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate.
What is the SMILES notation for 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate?
The canonical SMILES for 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate is O=C([O-])c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate?
The InChIKey is XNGXKDLIFZFNCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H14FN5O2/c23-17-11-15(4-5-16(17)22(29)30)19-7-8-20-21(25-19)28(27-26-20)12-13-3-6-18-14(10-13)2-1-9-24-18/h1-11H,12H2,(H,29,30)/p-1.
What are the key properties of 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate?
2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate has a molecular weight of 398.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 131740796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).