N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

C26H25N5O2 — CID 55899483

IUPACN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)Nc1ccccc1COc1ccc(CC#N)cc1
InChIInChI=1S/C26H25N5O2/c1-17(2)31-25-21(15-28-31)14-23(18(3)29-25)26(32)30-24-7-5-4-6-20(24)16-33-22-10-8-19(9-11-22)12-13-27/h4-11,14-15,17H,12,16H2,1-3H3,(H,30,32)
InChIKeyZFVZPHLNRLKXTI-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.22
Rot. Bonds7

About N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 55899483) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID55899483
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC NameN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)Nc1ccccc1COc1ccc(CC#N)cc1
InChIInChI=1S/C26H25N5O2/c1-17(2)31-25-21(15-28-31)14-23(18(3)29-25)26(32)30-24-7-5-4-6-20(24)16-33-22-10-8-19(9-11-22)12-13-27/h4-11,14-15,17H,12,16H2,1-3H3,(H,30,32)
InChIKeyZFVZPHLNRLKXTI-UHFFFAOYSA-N
XLogP5.22
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 55899483) is N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1ccccc1COc1ccc(CC#N)cc1.
What is the InChIKey of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is ZFVZPHLNRLKXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-17(2)31-25-21(15-28-31)14-23(18(3)29-25)26(32)30-24-7-5-4-6-20(24)16-33-22-10-8-19(9-11-22)12-13-27/h4-11,14-15,17H,12,16H2,1-3H3,(H,30,32).
What are the key properties of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 55899483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).