N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

C33H30ClN5O2 — CID 122442833

IUPACN-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)c(Cl)c12
InChIInChI=1S/C33H30ClN5O2/c1-22-29-30(34)28(33(41)36-26-14-12-25(13-15-26)31(40)24-10-6-3-7-11-24)20-35-32(29)39(37-22)27-16-18-38(19-17-27)21-23-8-4-2-5-9-23/h2-15,20,27H,16-19,21H2,1H3,(H,36,41)
InChIKeyIPMUNOXTYRFHER-UHFFFAOYSA-N
MW564.09 g/mol
LogP6.71
Rot. Bonds7

About N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442833) has the molecular formula C33H30ClN5O2 and a molecular weight of 564.09 g/mol. Its IUPAC name is N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442833
Molecular FormulaC33H30ClN5O2
Molecular Weight564.09 g/mol
Exact Mass563.21
IUPAC NameN-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)c(Cl)c12
InChIInChI=1S/C33H30ClN5O2/c1-22-29-30(34)28(33(41)36-26-14-12-25(13-15-26)31(40)24-10-6-3-7-11-24)20-35-32(29)39(37-22)27-16-18-38(19-17-27)21-23-8-4-2-5-9-23/h2-15,20,27H,16-19,21H2,1H3,(H,36,41)
InChIKeyIPMUNOXTYRFHER-UHFFFAOYSA-N
XLogP6.71
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442833) is N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)c(Cl)c12.
What is the InChIKey of N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is IPMUNOXTYRFHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN5O2/c1-22-29-30(34)28(33(41)36-26-14-12-25(13-15-26)31(40)24-10-6-3-7-11-24)20-35-32(29)39(37-22)27-16-18-38(19-17-27)21-23-8-4-2-5-9-23/h2-15,20,27H,16-19,21H2,1H3,(H,36,41).
What are the key properties of N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 564.09 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylphenyl)-1-(1-benzylpiperidin-4-yl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).