N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C120H133F8N29O11S — CID 158388260

About N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 158388260) has the molecular formula C120H133F8N29O11S and a molecular weight of 2341.63 g/mol. Its IUPAC name is N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 158388260
• Molecular Formula: C120H133F8N29O11S
• Molecular Weight: 2341.63 g/mol
• Exact Mass: 2340.03
• IUPAC Name: N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(CCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(CS(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C30H34F2N8O2.C30H33F2N7O4S.C30H33F2N7O3.C30H33F2N7O2/c1-39-8-10-40(11-9-39)24-4-5-25(26(17-24)34-22-6-12-42-13-7-22)30(41)36-29-27-28(37-38-29)33-18-23(35-27)3-2-19-14-20(31)16-21(32)15-19;1-38-6-8-39(9-7-38)23-2-3-25(27(16-23)34-22-4-10-43-11-5-22)30(40)35-29-26-12-19(17-33-28(26)36-37-29)18-44(41,42)24-14-20(31)13-21(32)15-24;1-38-8-10-39(11-9-38)23-2-3-24(26(17-23)33-22-6-12-41-13-7-22)30(40)35-29-28-25(36-37-29)4-5-27(34-28)42-18-19-14-20(31)16-21(32)15-19;1-38-8-10-39(11-9-38)24-3-4-25(27(18-24)33-22-6-12-41-13-7-22)30(40)35-29-28-26(36-37-29)5-2-23(34-28)16-19-14-20(31)17-21(32)15-19/h4-5,14-18,22,34H,2-3,6-13H2,1H3,(H2,33,36,37,38,41);2-3,12-17,22,34H,4-11,18H2,1H3,(H2,33,35,36,37,40);2-5,14-17,22,33H,6-13,18H2,1H3,(H2,35,36,37,40);2-5,14-15,17-18,22,33H,6-13,16H2,1H3,(H2,35,36,37,40)
• InChIKey: GWPXPFDRKSPECJ-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 449.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2341.63
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 158388260) is N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(CCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(CS(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The InChIKey is GWPXPFDRKSPECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O2.C30H33F2N7O4S.C30H33F2N7O3.C30H33F2N7O2/c1-39-8-10-40(11-9-39)24-4-5-25(26(17-24)34-22-6-12-42-13-7-22)30(41)36-29-27-28(37-38-29)33-18-23(35-27)3-2-19-14-20(31)16-21(32)15-19;1-38-6-8-39(9-7-38)23-2-3-25(27(16-23)34-22-4-10-43-11-5-22)30(40)35-29-26-12-19(17-33-28(26)36-37-29)18-44(41,42)24-14-20(31)13-21(32)15-24;1-38-8-10-39(11-9-38)23-2-3-24(26(17-23)33-22-6-12-41-13-7-22)30(40)35-29-28-25(36-37-29)4-5-27(34-28)42-18-19-14-20(31)16-21(32)15-19;1-38-8-10-39(11-9-38)24-3-4-25(27(18-24)33-22-6-12-41-13-7-22)30(40)35-29-28-26(36-37-29)5-2-23(34-28)16-19-14-20(31)17-21(32)15-19/h4-5,14-18,22,34H,2-3,6-13H2,1H3,(H2,33,36,37,38,41);2-3,12-17,22,34H,4-11,18H2,1H3,(H2,33,35,36,37,40);2-5,14-17,22,33H,6-13,18H2,1H3,(H2,35,36,37,40);2-5,14-15,17-18,22,33H,6-13,16H2,1H3,(H2,35,36,37,40).

What are the key properties of N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 2341.63 g/mol, XLogP of 16.65, 31 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 158388260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).