N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide

C29H31F2N7O4S — CID 118390543

About N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 118390543) has the molecular formula C29H31F2N7O4S and a molecular weight of 611.68 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 118390543
• Molecular Formula: C29H31F2N7O4S
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.21
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCC(c2ccc(C(=O)Nc3[nH]nc4ncc(S(=O)(=O)c5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C29H31F2N7O4S/c1-38-8-4-17(5-9-38)18-2-3-23(24(12-18)33-21-6-10-42-11-7-21)29(39)35-28-26-27(36-37-28)32-16-25(34-26)43(40,41)22-14-19(30)13-20(31)15-22/h2-3,12-17,21,33H,4-11H2,1H3,(H2,32,35,36,37,39)
• InChIKey: RIBIVSCIHZTIRP-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (CID 118390543) is N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide is CN1CCC(c2ccc(C(=O)Nc3[nH]nc4ncc(S(=O)(=O)c5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?

The InChIKey is RIBIVSCIHZTIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O4S/c1-38-8-4-17(5-9-38)18-2-3-23(24(12-18)33-21-6-10-42-11-7-21)29(39)35-28-26-27(36-37-28)32-16-25(34-26)43(40,41)22-14-19(30)13-20(31)15-22/h2-3,12-17,21,33H,4-11H2,1H3,(H2,32,35,36,37,39).

What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?

N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 611.68 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 118390543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).