3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide

C38H47FN6O4S — CID 126741371

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide
SMILESO=C(NS(=O)(=O)CCOCc1ccccc1)c1cc(N2CCC(CCN3CCCCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C38H47FN6O4S/c39-31-12-14-32(15-13-31)45-37-35(36(41-45)30-10-7-11-30)34(44-22-17-28(18-23-44)16-21-43-19-5-2-6-20-43)26-33(40-37)38(46)42-50(47,48)25-24-49-27-29-8-3-1-4-9-29/h1,3-4,8-9,12-15,26,28,30H,2,5-7,10-11,16-25,27H2,(H,42,46)
InChIKeyLXOUJKRHHLCCQY-UHFFFAOYSA-N
MW702.90 g/mol
LogP6.20
Rot. Bonds13

About 3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide

3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126741371) has the molecular formula C38H47FN6O4S and a molecular weight of 702.90 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide
PubChem CID126741371
Molecular FormulaC38H47FN6O4S
Molecular Weight702.90 g/mol
Exact Mass702.34
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide
SMILESO=C(NS(=O)(=O)CCOCc1ccccc1)c1cc(N2CCC(CCN3CCCCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C38H47FN6O4S/c39-31-12-14-32(15-13-31)45-37-35(36(41-45)30-10-7-11-30)34(44-22-17-28(18-23-44)16-21-43-19-5-2-6-20-43)26-33(40-37)38(46)42-50(47,48)25-24-49-27-29-8-3-1-4-9-29/h1,3-4,8-9,12-15,26,28,30H,2,5-7,10-11,16-25,27H2,(H,42,46)
InChIKeyLXOUJKRHHLCCQY-UHFFFAOYSA-N
XLogP6.20
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide (CID 126741371) is 3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide is O=C(NS(=O)(=O)CCOCc1ccccc1)c1cc(N2CCC(CCN3CCCCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is LXOUJKRHHLCCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN6O4S/c39-31-12-14-32(15-13-31)45-37-35(36(41-45)30-10-7-11-30)34(44-22-17-28(18-23-44)16-21-43-19-5-2-6-20-43)26-33(40-37)38(46)42-50(47,48)25-24-49-27-29-8-3-1-4-9-29/h1,3-4,8-9,12-15,26,28,30H,2,5-7,10-11,16-25,27H2,(H,42,46).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide?
3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 702.90 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(4-fluorophenyl)-N-(2-phenylmethoxyethylsulfonyl)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126741371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).