N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C23H27F2N5O3S — CID 158088152

About N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 158088152) has the molecular formula C23H27F2N5O3S and a molecular weight of 491.56 g/mol. Its IUPAC name is N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 158088152
• Molecular Formula: C23H27F2N5O3S
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.18
• IUPAC Name: N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CC(F)(F)CCC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)CC1
• InChI: InChI=1S/C23H27F2N5O3S/c1-23(24,25)9-6-16-7-10-30(11-8-16)34(32,33)20-4-2-17(3-5-20)13-27-22(31)19-12-18-15-28-29-21(18)26-14-19/h2-5,12,14-16H,6-11,13H2,1H3,(H,27,31)(H,26,28,29)
• InChIKey: YUEAVTJLGRMTBZ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 158088152) is N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is CC(F)(F)CCC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)CC1.

What is the InChIKey of N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is YUEAVTJLGRMTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O3S/c1-23(24,25)9-6-16-7-10-30(11-8-16)34(32,33)20-4-2-17(3-5-20)13-27-22(31)19-12-18-15-28-29-21(18)26-14-19/h2-5,12,14-16H,6-11,13H2,1H3,(H,27,31)(H,26,28,29).

What are the key properties of N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 158088152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).