1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

C34H31ClN8O2 — CID 122458172

IUPAC1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(Cc3ccc(CN=[N+]=[N-])cc3)CC2)c2ncc(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)c(Cl)c12
InChIInChI=1S/C34H31ClN8O2/c1-22-30-31(35)29(34(45)39-27-13-11-26(12-14-27)32(44)25-5-3-2-4-6-25)20-37-33(30)43(40-22)28-15-17-42(18-16-28)21-24-9-7-23(8-10-24)19-38-41-36/h2-14,20,28H,15-19,21H2,1H3,(H,39,45)
InChIKeyYSIKCKOYVZZNJN-UHFFFAOYSA-N
MW619.13 g/mol
LogP7.52
Rot. Bonds9

About 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458172) has the molecular formula C34H31ClN8O2 and a molecular weight of 619.13 g/mol. Its IUPAC name is 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458172
Molecular FormulaC34H31ClN8O2
Molecular Weight619.13 g/mol
Exact Mass618.23
IUPAC Name1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(Cc3ccc(CN=[N+]=[N-])cc3)CC2)c2ncc(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)c(Cl)c12
InChIInChI=1S/C34H31ClN8O2/c1-22-30-31(35)29(34(45)39-27-13-11-26(12-14-27)32(44)25-5-3-2-4-6-25)20-37-33(30)43(40-22)28-15-17-42(18-16-28)21-24-9-7-23(8-10-24)19-38-41-36/h2-14,20,28H,15-19,21H2,1H3,(H,39,45)
InChIKeyYSIKCKOYVZZNJN-UHFFFAOYSA-N
XLogP7.52
TPSA128.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.13
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458172) is 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C2CCN(Cc3ccc(CN=[N+]=[N-])cc3)CC2)c2ncc(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)c(Cl)c12.
What is the InChIKey of 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is YSIKCKOYVZZNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN8O2/c1-22-30-31(35)29(34(45)39-27-13-11-26(12-14-27)32(44)25-5-3-2-4-6-25)20-37-33(30)43(40-22)28-15-17-42(18-16-28)21-24-9-7-23(8-10-24)19-38-41-36/h2-14,20,28H,15-19,21H2,1H3,(H,39,45).
What are the key properties of 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 619.13 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).