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

C31H39Cl2N7O4S — CID 67202300

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

N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 67202300) has the molecular formula C31H39Cl2N7O4S and a molecular weight of 676.67 g/mol. Its IUPAC name is N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 67202300
• Molecular Formula: C31H39Cl2N7O4S
• Molecular Weight: 676.67 g/mol
• Exact Mass: 675.22
• IUPAC Name: N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC4(C)C)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H39Cl2N7O4S/c1-31(2)19-40(45(42,43)24-15-20(32)14-21(33)16-24)18-26-28(31)36-37-29(26)35-30(41)25-5-4-23(39-10-8-38(3)9-11-39)17-27(25)34-22-6-12-44-13-7-22/h4-5,14-17,22,34H,6-13,18-19H2,1-3H3,(H2,35,36,37,41)
• InChIKey: PIVGRPIUFTYDNV-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 122.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 67202300) is N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

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

The canonical SMILES for N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC4(C)C)c(NC3CCOCC3)c2)CC1.

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

The InChIKey is PIVGRPIUFTYDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N7O4S/c1-31(2)19-40(45(42,43)24-15-20(32)14-21(33)16-24)18-26-28(31)36-37-29(26)35-30(41)25-5-4-23(39-10-8-38(3)9-11-39)17-27(25)34-22-6-12-44-13-7-22/h4-5,14-17,22,34H,6-13,18-19H2,1-3H3,(H2,35,36,37,41).

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

N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 676.67 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 67202300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).