6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

C47H49ClF4N10O7S2 — CID 162059528

About 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 162059528) has the molecular formula C47H49ClF4N10O7S2 and a molecular weight of 1041.55 g/mol. Its IUPAC name is 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• PubChem CID: 162059528
• Molecular Formula: C47H49ClF4N10O7S2
• Molecular Weight: 1041.55 g/mol
• Exact Mass: 1040.29
• IUPAC Name: 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• SMILES: CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(N)nn(-c3cc(F)cc(F)c3)c2=O)CC1.Nc1nn(-c2cc(F)cc(F)c2)c(=O)c(Cl)c1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
• InChI: InChI=1S/C26H29F2N5O4S.C21H20ClF2N5O3S/c1-26(7-8-26)17-37-23-22(24(29)30-33(25(23)34)21-14-19(27)13-20(28)15-21)31-9-11-32(12-10-31)38(35,36)16-18-5-3-2-4-6-18;22-18-19(20(25)26-29(21(18)30)17-11-15(23)10-16(24)12-17)27-6-8-28(9-7-27)33(31,32)13-14-4-2-1-3-5-14/h2-6,13-15H,7-12,16-17H2,1H3,(H2,29,30);1-5,10-12H,6-9,13H2,(H2,25,26)
• InChIKey: YZQIQBQXEWKVGZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 212.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The IUPAC name of 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 162059528) is 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

What is the SMILES notation for 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The canonical SMILES for 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(N)nn(-c3cc(F)cc(F)c3)c2=O)CC1.Nc1nn(-c2cc(F)cc(F)c2)c(=O)c(Cl)c1N1CCN(S(=O)(=O)Cc2ccccc2)CC1.

What is the InChIKey of 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The InChIKey is YZQIQBQXEWKVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O4S.C21H20ClF2N5O3S/c1-26(7-8-26)17-37-23-22(24(29)30-33(25(23)34)21-14-19(27)13-20(28)15-21)31-9-11-32(12-10-31)38(35,36)16-18-5-3-2-4-6-18;22-18-19(20(25)26-29(21(18)30)17-11-15(23)10-16(24)12-17)27-6-8-28(9-7-27)33(31,32)13-14-4-2-1-3-5-14/h2-6,13-15H,7-12,16-17H2,1H3,(H2,29,30);1-5,10-12H,6-9,13H2,(H2,25,26).

What are the key properties of 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 1041.55 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(3,5-difluorophenyl)pyridazin-3-one;6-amino-5-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 162059528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).