3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

C28H29N5O4S — CID 126742721

IUPAC3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H29N5O4S/c1-38(35,36)31-28(34)24-18-23(19-10-12-21(13-11-19)32-14-16-37-17-15-32)25-26(20-6-5-7-20)30-33(27(25)29-24)22-8-3-2-4-9-22/h2-4,8-13,18,20H,5-7,14-17H2,1H3,(H,31,34)
InChIKeyWFNQIZJEXRBAGM-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.88
Rot. Bonds6

About 3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126742721) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
PubChem CID126742721
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Name3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H29N5O4S/c1-38(35,36)31-28(34)24-18-23(19-10-12-21(13-11-19)32-14-16-37-17-15-32)25-26(20-6-5-7-20)30-33(27(25)29-24)22-8-3-2-4-9-22/h2-4,8-13,18,20H,5-7,14-17H2,1H3,(H,31,34)
InChIKeyWFNQIZJEXRBAGM-UHFFFAOYSA-N
XLogP3.88
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of 3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 126742721) is 3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for 3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is CS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is WFNQIZJEXRBAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-38(35,36)31-28(34)24-18-23(19-10-12-21(13-11-19)32-14-16-37-17-15-32)25-26(20-6-5-7-20)30-33(27(25)29-24)22-8-3-2-4-9-22/h2-4,8-13,18,20H,5-7,14-17H2,1H3,(H,31,34).
What are the key properties of 3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-methylsulfonyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126742721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).