1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone

C30H35N5O5S — CID 159218656

About 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone

1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone (PubChem CID 159218656) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone
• PubChem CID: 159218656
• Molecular Formula: C30H35N5O5S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.24
• IUPAC Name: 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone
• SMILES: COCC1CCN(c2cc(C(=O)CS(=O)(=O)c3c(C)noc3C)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
• InChI: InChI=1S/C30H35N5O5S/c1-19-29(20(2)40-33-19)41(37,38)18-26(36)24-16-25(34-14-12-21(13-15-34)17-39-3)27-28(22-8-7-9-22)32-35(30(27)31-24)23-10-5-4-6-11-23/h4-6,10-11,16,21-22H,7-9,12-15,17-18H2,1-3H3
• InChIKey: PJLRKCBFXUTWAJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 120.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone?

The IUPAC name of 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone (CID 159218656) is 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone.

What is the SMILES notation for 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone?

The canonical SMILES for 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone is COCC1CCN(c2cc(C(=O)CS(=O)(=O)c3c(C)noc3C)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.

What is the InChIKey of 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone?

The InChIKey is PJLRKCBFXUTWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-19-29(20(2)40-33-19)41(37,38)18-26(36)24-16-25(34-14-12-21(13-15-34)17-39-3)27-28(22-8-7-9-22)32-35(30(27)31-24)23-10-5-4-6-11-23/h4-6,10-11,16,21-22H,7-9,12-15,17-18H2,1-3H3.

What are the key properties of 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone?

1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone has a molecular weight of 577.71 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]ethanone is sourced from PubChem (CID 159218656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).