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

C28H35F2N7O3S — CID 67202961

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

N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 67202961) has the molecular formula C28H35F2N7O3S and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 67202961
• Molecular Formula: C28H35F2N7O3S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.25
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2(C)C
• InChI: InChI=1S/C28H35F2N7O3S/c1-5-31-24-15-20(36-10-8-35(4)9-11-36)6-7-22(24)27(38)32-26-23-16-37(17-28(2,3)25(23)33-34-26)41(39,40)21-13-18(29)12-19(30)14-21/h6-7,12-15,31H,5,8-11,16-17H2,1-4H3,(H2,32,33,34,38)
• InChIKey: WNZWBEWWKLECGU-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 113.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 67202961) is N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide is CCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2(C)C.

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

The InChIKey is WNZWBEWWKLECGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O3S/c1-5-31-24-15-20(36-10-8-35(4)9-11-36)6-7-22(24)27(38)32-26-23-16-37(17-28(2,3)25(23)33-34-26)41(39,40)21-13-18(29)12-19(30)14-21/h6-7,12-15,31H,5,8-11,16-17H2,1-4H3,(H2,32,33,34,38).

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

N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 587.70 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67202961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).