3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide

C27H33FN6O4S — CID 126741413

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H33FN6O4S/c1-39(36,37)31-27(35)22-17-23(33-11-9-20(10-12-33)32-13-15-38-16-14-32)24-25(18-3-2-4-18)30-34(26(24)29-22)21-7-5-19(28)6-8-21/h5-8,17-18,20H,2-4,9-16H2,1H3,(H,31,35)
InChIKeyVELJFUONOZUMGS-UHFFFAOYSA-N
MW556.66 g/mol
LogP2.82
Rot. Bonds6

About 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide

3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126741413) has the molecular formula C27H33FN6O4S and a molecular weight of 556.66 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
PubChem CID126741413
Molecular FormulaC27H33FN6O4S
Molecular Weight556.66 g/mol
Exact Mass556.23
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H33FN6O4S/c1-39(36,37)31-27(35)22-17-23(33-11-9-20(10-12-33)32-13-15-38-16-14-32)24-25(18-3-2-4-18)30-34(26(24)29-22)21-7-5-19(28)6-8-21/h5-8,17-18,20H,2-4,9-16H2,1H3,(H,31,35)
InChIKeyVELJFUONOZUMGS-UHFFFAOYSA-N
XLogP2.82
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide (CID 126741413) is 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide is CS(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is VELJFUONOZUMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O4S/c1-39(36,37)31-27(35)22-17-23(33-11-9-20(10-12-33)32-13-15-38-16-14-32)24-25(18-3-2-4-18)30-34(26(24)29-22)21-7-5-19(28)6-8-21/h5-8,17-18,20H,2-4,9-16H2,1H3,(H,31,35).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 2.82, 6 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-methylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126741413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).