4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

C27H24N6O2 — CID 130271687

IUPAC4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cnccc32)C1
InChIInChI=1S/C27H24N6O2/c1-2-6-25(34)32-16-5-7-21(18-32)33-23-13-15-28-17-22(23)26(31-33)19-9-11-20(12-10-19)27(35)30-24-8-3-4-14-29-24/h3-4,8-15,17,21H,5,7,16,18H2,1H3,(H,29,30,35)/t21-/m1/s1
InChIKeyGWSWYVDRDVOKTP-OAQYLSRUSA-N
MW464.53 g/mol
LogP3.93
Rot. Bonds4

About 4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 130271687) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
PubChem CID130271687
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cnccc32)C1
InChIInChI=1S/C27H24N6O2/c1-2-6-25(34)32-16-5-7-21(18-32)33-23-13-15-28-17-22(23)26(31-33)19-9-11-20(12-10-19)27(35)30-24-8-3-4-14-29-24/h3-4,8-15,17,21H,5,7,16,18H2,1H3,(H,29,30,35)/t21-/m1/s1
InChIKeyGWSWYVDRDVOKTP-OAQYLSRUSA-N
XLogP3.93
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (CID 130271687) is 4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cnccc32)C1.
What is the InChIKey of 4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is GWSWYVDRDVOKTP-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-2-6-25(34)32-16-5-7-21(18-32)33-23-13-15-28-17-22(23)26(31-33)19-9-11-20(12-10-19)27(35)30-24-8-3-4-14-29-24/h3-4,8-15,17,21H,5,7,16,18H2,1H3,(H,29,30,35)/t21-/m1/s1.
What are the key properties of 4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 464.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3R)-1-but-2-ynoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 130271687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).