4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride

C26H28ClN7O5 — CID 71074074

IUPAC4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride
SMILESCOc1ccc(Nc2cc(N3CCCC(C(=O)Nc4ccc(C(=O)O)cc4)C3)cn3ncnc23)nc1OC.Cl
InChIInChI=1S/C26H27N7O5.ClH/c1-37-21-9-10-22(31-25(21)38-2)30-20-12-19(14-33-23(20)27-15-28-33)32-11-3-4-17(13-32)24(34)29-18-7-5-16(6-8-18)26(35)36;/h5-10,12,14-15,17H,3-4,11,13H2,1-2H3,(H,29,34)(H,30,31)(H,35,36);1H
InChIKeyDFICRBAFXBYUHN-UHFFFAOYSA-N
MW554.01 g/mol
LogP3.86
Rot. Bonds8

About 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride

4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride (PubChem CID 71074074) has the molecular formula C26H28ClN7O5 and a molecular weight of 554.01 g/mol. Its IUPAC name is 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride
PubChem CID71074074
Molecular FormulaC26H28ClN7O5
Molecular Weight554.01 g/mol
Exact Mass553.18
IUPAC Name4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride
SMILESCOc1ccc(Nc2cc(N3CCCC(C(=O)Nc4ccc(C(=O)O)cc4)C3)cn3ncnc23)nc1OC.Cl
InChIInChI=1S/C26H27N7O5.ClH/c1-37-21-9-10-22(31-25(21)38-2)30-20-12-19(14-33-23(20)27-15-28-33)32-11-3-4-17(13-32)24(34)29-18-7-5-16(6-8-18)26(35)36;/h5-10,12,14-15,17H,3-4,11,13H2,1-2H3,(H,29,34)(H,30,31)(H,35,36);1H
InChIKeyDFICRBAFXBYUHN-UHFFFAOYSA-N
XLogP3.86
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.01
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride with MolForge

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Related Compounds

4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid
CID 71074272
tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate
CID 71074252
4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid
CID 123261388
2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride
CID 71074053
N-(4-methoxyphenyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53203894
N-(3,4-dimethoxyphenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90520509
N-(3,4-dimethoxyphenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519727
1-(3-methoxyquinoxalin-2-yl)-N-phenylpiperidine-3-carboxamide
CID 50752515
N-(4-anilinophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519895
(3S)-N-(2-methoxyphenyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115508
N-(3,4-dimethoxyphenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514398
methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
CID 90520758

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride (CID 71074074) is 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride is COc1ccc(Nc2cc(N3CCCC(C(=O)Nc4ccc(C(=O)O)cc4)C3)cn3ncnc23)nc1OC.Cl.
What is the InChIKey of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride?
The InChIKey is DFICRBAFXBYUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5.ClH/c1-37-21-9-10-22(31-25(21)38-2)30-20-12-19(14-33-23(20)27-15-28-33)32-11-3-4-17(13-32)24(34)29-18-7-5-16(6-8-18)26(35)36;/h5-10,12,14-15,17H,3-4,11,13H2,1-2H3,(H,29,34)(H,30,31)(H,35,36);1H.
What are the key properties of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride?
4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride has a molecular weight of 554.01 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 71074074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).