N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide

C26H27FN6O — CID 155208882

IUPACN-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
SMILESCc1ccc(Nc2ccc3c(NC(=O)c4ccc(C5CCN(C)CC5)cc4)n[nH]c3n2)c(F)c1
InChIInChI=1S/C26H27FN6O/c1-16-3-9-22(21(27)15-16)28-23-10-8-20-24(29-23)31-32-25(20)30-26(34)19-6-4-17(5-7-19)18-11-13-33(2)14-12-18/h3-10,15,18H,11-14H2,1-2H3,(H3,28,29,30,31,32,34)
InChIKeyUREKWODBAIWTNX-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.21
Rot. Bonds5

About N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide

N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide (PubChem CID 155208882) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound NameN-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
PubChem CID155208882
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC NameN-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
SMILESCc1ccc(Nc2ccc3c(NC(=O)c4ccc(C5CCN(C)CC5)cc4)n[nH]c3n2)c(F)c1
InChIInChI=1S/C26H27FN6O/c1-16-3-9-22(21(27)15-16)28-23-10-8-20-24(29-23)31-32-25(20)30-26(34)19-6-4-17(5-7-19)18-11-13-33(2)14-12-18/h3-10,15,18H,11-14H2,1-2H3,(H3,28,29,30,31,32,34)
InChIKeyUREKWODBAIWTNX-UHFFFAOYSA-N
XLogP5.21
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide (CID 155208882) is N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide is Cc1ccc(Nc2ccc3c(NC(=O)c4ccc(C5CCN(C)CC5)cc4)n[nH]c3n2)c(F)c1.
What is the InChIKey of N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is UREKWODBAIWTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-16-3-9-22(21(27)15-16)28-23-10-8-20-24(29-23)31-32-25(20)30-26(34)19-6-4-17(5-7-19)18-11-13-33(2)14-12-18/h3-10,15,18H,11-14H2,1-2H3,(H3,28,29,30,31,32,34).
What are the key properties of N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide?
N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 458.54 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 155208882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).