1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide

C27H31F2N7O4S — CID 67493431

About 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide

1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide (PubChem CID 67493431) has the molecular formula C27H31F2N7O4S and a molecular weight of 587.65 g/mol. Its IUPAC name is 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide
• PubChem CID: 67493431
• Molecular Formula: C27H31F2N7O4S
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.21
• IUPAC Name: 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4(C)C)c(C(N)=O)c2)CC1
• InChI: InChI=1S/C27H31F2N7O4S/c1-27(2)15-36(41(39,40)19-11-16(28)10-17(29)12-19)14-22-23(27)32-33-25(22)31-26(38)20-5-4-18(13-21(20)24(30)37)35-8-6-34(3)7-9-35/h4-5,10-13H,6-9,14-15H2,1-3H3,(H2,30,37)(H2,31,32,33,38)
• InChIKey: GVMIPLHOYFSTTH-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 144.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide (CID 67493431) is 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide.

What is the SMILES notation for 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide?

The canonical SMILES for 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4(C)C)c(C(N)=O)c2)CC1.

What is the InChIKey of 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide?

The InChIKey is GVMIPLHOYFSTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O4S/c1-27(2)15-36(41(39,40)19-11-16(28)10-17(29)12-19)14-22-23(27)32-33-25(22)31-26(38)20-5-4-18(13-21(20)24(30)37)35-8-6-34(3)7-9-35/h4-5,10-13H,6-9,14-15H2,1-3H3,(H2,30,37)(H2,31,32,33,38).

What are the key properties of 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide?

1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide has a molecular weight of 587.65 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 67493431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).