4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

C27H24ClN7O2 — CID 134521396

IUPAC4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncc(Cl)c32)C1
InChIInChI=1S/C27H24ClN7O2/c1-2-6-22(36)34-14-5-7-19(16-34)35-25-20(28)15-31-26(29)23(25)24(33-35)17-9-11-18(12-10-17)27(37)32-21-8-3-4-13-30-21/h3-4,8-13,15,19H,5,7,14,16H2,1H3,(H2,29,31)(H,30,32,37)
InChIKeyFSNVFTMTNDHXON-UHFFFAOYSA-N
MW513.99 g/mol
LogP4.17
Rot. Bonds4

About 4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 134521396) has the molecular formula C27H24ClN7O2 and a molecular weight of 513.99 g/mol. Its IUPAC name is 4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
PubChem CID134521396
Molecular FormulaC27H24ClN7O2
Molecular Weight513.99 g/mol
Exact Mass513.17
IUPAC Name4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncc(Cl)c32)C1
InChIInChI=1S/C27H24ClN7O2/c1-2-6-22(36)34-14-5-7-19(16-34)35-25-20(28)15-31-26(29)23(25)24(33-35)17-9-11-18(12-10-17)27(37)32-21-8-3-4-13-30-21/h3-4,8-13,15,19H,5,7,14,16H2,1H3,(H2,29,31)(H,30,32,37)
InChIKeyFSNVFTMTNDHXON-UHFFFAOYSA-N
XLogP4.17
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.99
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
4-[4-amino-7-cyano-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521314
4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 146524150
tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749942
4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521476
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-[4-amino-7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-phenylbenzamide
CID 146524125
4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
CID 145010968
4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide
CID 137412171
4-(4-amino-7-anilino-1-piperidin-3-ylpyrazolo[4,5-c]pyridin-3-yl)-N-pyridin-2-ylbenzamide
CID 146524085
4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 161215730
N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide
CID 146524190

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (CID 134521396) is 4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncc(Cl)c32)C1.
What is the InChIKey of 4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is FSNVFTMTNDHXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O2/c1-2-6-22(36)34-14-5-7-19(16-34)35-25-20(28)15-31-26(29)23(25)24(33-35)17-9-11-18(12-10-17)27(37)32-21-8-3-4-13-30-21/h3-4,8-13,15,19H,5,7,14,16H2,1H3,(H2,29,31)(H,30,32,37).
What are the key properties of 4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 513.99 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 134521396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).