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

C28H33F2N7O4S — CID 67493516

About 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-ethylpiperazin-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-ethylpiperazin-1-yl)benzene-1,2-dicarboxamide (PubChem CID 67493516) has the molecular formula C28H33F2N7O4S and a molecular weight of 601.68 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-ethylpiperazin-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-ethylpiperazin-1-yl)benzene-1,2-dicarboxamide
• PubChem CID: 67493516
• Molecular Formula: C28H33F2N7O4S
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.23
• 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-ethylpiperazin-1-yl)benzene-1,2-dicarboxamide
• SMILES: CCN1CCN(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/C28H33F2N7O4S/c1-4-35-7-9-36(10-8-35)19-5-6-21(22(14-19)25(31)38)27(39)32-26-23-15-37(16-28(2,3)24(23)33-34-26)42(40,41)20-12-17(29)11-18(30)13-20/h5-6,11-14H,4,7-10,15-16H2,1-3H3,(H2,31,38)(H2,32,33,34,39)
• InChIKey: QGMLUZCUPFAGJR-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 144.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	2.66
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-ethylpiperazin-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-ethylpiperazin-1-yl)benzene-1,2-dicarboxamide (CID 67493516) is 1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)benzene-1,2-dicarboxamide is CCN1CCN(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-ethylpiperazin-1-yl)benzene-1,2-dicarboxamide?

The InChIKey is QGMLUZCUPFAGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O4S/c1-4-35-7-9-36(10-8-35)19-5-6-21(22(14-19)25(31)38)27(39)32-26-23-15-37(16-28(2,3)24(23)33-34-26)42(40,41)20-12-17(29)11-18(30)13-20/h5-6,11-14H,4,7-10,15-16H2,1-3H3,(H2,31,38)(H2,32,33,34,39).

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-ethylpiperazin-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-ethylpiperazin-1-yl)benzene-1,2-dicarboxamide has a molecular weight of 601.68 g/mol, XLogP of 2.66, 7 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-ethylpiperazin-1-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 67493516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).