1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide

C34H37N5O — CID 158500786

IUPAC1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCCCCN(C)Cc1cccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3cnn(Cc4ccccc4)c3n2)c1
InChIInChI=1S/C34H37N5O/c1-4-5-19-38(3)23-27-15-12-18-29(20-27)32-21-30(34(40)36-25(2)28-16-10-7-11-17-28)31-22-35-39(33(31)37-32)24-26-13-8-6-9-14-26/h6-18,20-22,25H,4-5,19,23-24H2,1-3H3,(H,36,40)/t25-/m0/s1
InChIKeyHJWDBCZDMBBNLY-VWLOTQADSA-N
MW531.70 g/mol
LogP6.87
Rot. Bonds11

About 1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide

1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 158500786) has the molecular formula C34H37N5O and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID158500786
Molecular FormulaC34H37N5O
Molecular Weight531.70 g/mol
Exact Mass531.30
IUPAC Name1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCCCCN(C)Cc1cccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3cnn(Cc4ccccc4)c3n2)c1
InChIInChI=1S/C34H37N5O/c1-4-5-19-38(3)23-27-15-12-18-29(20-27)32-21-30(34(40)36-25(2)28-16-10-7-11-17-28)31-22-35-39(33(31)37-32)24-26-13-8-6-9-14-26/h6-18,20-22,25H,4-5,19,23-24H2,1-3H3,(H,36,40)/t25-/m0/s1
InChIKeyHJWDBCZDMBBNLY-VWLOTQADSA-N
XLogP6.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 158470713
1-[(3-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 112818183
1-[6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-propan-2-ylurea
CID 161196366
N-[(1R)-1-cyclopropylethyl]-6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 41042469
1-[(3-fluorophenyl)methyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27743291
1-benzyl-N-(2-methylsulfonylphenyl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55535001
N-butyl-N-ethyl-6-phenyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 25343257
6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 162212009
1-[6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]propan-1-ol
CID 158225486
1-benzyl-N-(6-methyl-2-oxo-1H-pyrimidin-4-yl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 166199022
1-benzyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 113220360
N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine
CID 160836521

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide (CID 158500786) is 1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide is CCCCN(C)Cc1cccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3cnn(Cc4ccccc4)c3n2)c1.
What is the InChIKey of 1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is HJWDBCZDMBBNLY-VWLOTQADSA-N. The full InChI is InChI=1S/C34H37N5O/c1-4-5-19-38(3)23-27-15-12-18-29(20-27)32-21-30(34(40)36-25(2)28-16-10-7-11-17-28)31-22-35-39(33(31)37-32)24-26-13-8-6-9-14-26/h6-18,20-22,25H,4-5,19,23-24H2,1-3H3,(H,36,40)/t25-/m0/s1.
What are the key properties of 1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 158500786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).