4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide

C27H24ClN5O2 — CID 46382674

IUPAC4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2NCc2ccc(Cl)cc2)o1
InChIInChI=1S/C27H24ClN5O2/c1-17-8-13-22(35-17)15-31-27(34)23-16-30-26-24(18(2)32-33(26)21-6-4-3-5-7-21)25(23)29-14-19-9-11-20(28)12-10-19/h3-13,16H,14-15H2,1-2H3,(H,29,30)(H,31,34)
InChIKeyDPQHGWAHQNWDCP-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.83
Rot. Bonds7

About 4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide

4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 46382674) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID46382674
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2NCc2ccc(Cl)cc2)o1
InChIInChI=1S/C27H24ClN5O2/c1-17-8-13-22(35-17)15-31-27(34)23-16-30-26-24(18(2)32-33(26)21-6-4-3-5-7-21)25(23)29-14-19-9-11-20(28)12-10-19/h3-13,16H,14-15H2,1-2H3,(H,29,30)(H,31,34)
InChIKeyDPQHGWAHQNWDCP-UHFFFAOYSA-N
XLogP5.83
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 46382674) is 4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1ccc(CNC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2NCc2ccc(Cl)cc2)o1.
What is the InChIKey of 4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is DPQHGWAHQNWDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-17-8-13-22(35-17)15-31-27(34)23-16-30-26-24(18(2)32-33(26)21-6-4-3-5-7-21)25(23)29-14-19-9-11-20(28)12-10-19/h3-13,16H,14-15H2,1-2H3,(H,29,30)(H,31,34).
What are the key properties of 4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 485.98 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylamino]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 46382674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).