4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid

C18H15F2N5O3 — CID 156811179

IUPAC4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cc1
InChIInChI=1S/C18H15F2N5O3/c19-18(20)5-7-24(8-6-18)16(26)12-9-14-15(21-10-12)25(23-22-14)13-3-1-11(2-4-13)17(27)28/h1-4,9-10H,5-8H2,(H,27,28)
InChIKeyXKHRTNLHRKBDSG-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.38
Rot. Bonds3

About 4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid

4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid (PubChem CID 156811179) has the molecular formula C18H15F2N5O3 and a molecular weight of 387.35 g/mol. Its IUPAC name is 4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid
PubChem CID156811179
Molecular FormulaC18H15F2N5O3
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cc1
InChIInChI=1S/C18H15F2N5O3/c19-18(20)5-7-24(8-6-18)16(26)12-9-14-15(21-10-12)25(23-22-14)13-3-1-11(2-4-13)17(27)28/h1-4,9-10H,5-8H2,(H,27,28)
InChIKeyXKHRTNLHRKBDSG-UHFFFAOYSA-N
XLogP2.38
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4,4-difluoropiperidin-1-yl)-(5-fluoro-6-methyl-3-pyridinyl)methanone
CID 168987947
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
(2-tert-butyl-4-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 155245200
(8-bromoquinolin-3-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 154667126
2-cyclohexyl-1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]ethanone
CID 170530612
ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate
CID 167448453
7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3-methylquinazolin-4-one
CID 167390374
4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid
CID 175510931
(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810954
1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)ethanone
CID 165070914
[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 156811341

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid (CID 156811179) is 4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid is O=C(O)c1ccc(-n2nnc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cc1.
What is the InChIKey of 4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid?
The InChIKey is XKHRTNLHRKBDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O3/c19-18(20)5-7-24(8-6-18)16(26)12-9-14-15(21-10-12)25(23-22-14)13-3-1-11(2-4-13)17(27)28/h1-4,9-10H,5-8H2,(H,27,28).
What are the key properties of 4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid?
4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid has a molecular weight of 387.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 156811179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).