4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

C28H25ClN6O2 — CID 134521476

IUPAC4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCCC(Cn2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(Cl)c32)C1
InChIInChI=1S/C28H25ClN6O2/c1-2-6-25(36)34-14-5-7-19(17-34)18-35-27-22(15-30-16-23(27)29)26(33-35)20-9-11-21(12-10-20)28(37)32-24-8-3-4-13-31-24/h3-4,8-13,15-16,19H,5,7,14,17-18H2,1H3,(H,31,32,37)
InChIKeyQAYNEHWIAZVVSC-UHFFFAOYSA-N
MW513.00 g/mol
LogP4.66
Rot. Bonds5

About 4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 134521476) has the molecular formula C28H25ClN6O2 and a molecular weight of 513.00 g/mol. Its IUPAC name is 4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
PubChem CID134521476
Molecular FormulaC28H25ClN6O2
Molecular Weight513.00 g/mol
Exact Mass512.17
IUPAC Name4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCCC(Cn2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(Cl)c32)C1
InChIInChI=1S/C28H25ClN6O2/c1-2-6-25(36)34-14-5-7-19(17-34)18-35-27-22(15-30-16-23(27)29)26(33-35)20-9-11-21(12-10-20)28(37)32-24-8-3-4-13-31-24/h3-4,8-13,15-16,19H,5,7,14,17-18H2,1H3,(H,31,32,37)
InChIKeyQAYNEHWIAZVVSC-UHFFFAOYSA-N
XLogP4.66
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[[(3S)-1-but-2-ynoylpiperidin-3-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521499
4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521324
4-[7-chloro-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521325
1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 157441150
4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521396
4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 135338379
ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658227
ethane;1-[3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658228
4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521503
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307208
1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 134521722
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (CID 134521476) is 4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CCCC(Cn2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(Cl)c32)C1.
What is the InChIKey of 4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is QAYNEHWIAZVVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O2/c1-2-6-25(36)34-14-5-7-19(17-34)18-35-27-22(15-30-16-23(27)29)26(33-35)20-9-11-21(12-10-20)28(37)32-24-8-3-4-13-31-24/h3-4,8-13,15-16,19H,5,7,14,17-18H2,1H3,(H,31,32,37).
What are the key properties of 4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 513.00 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 134521476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).