N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide

C49H51BrClN9O7S — CID 164907160

About N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide

N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide (PubChem CID 164907160) has the molecular formula C49H51BrClN9O7S and a molecular weight of 1025.43 g/mol. Its IUPAC name is N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide
• PubChem CID: 164907160
• Molecular Formula: C49H51BrClN9O7S
• Molecular Weight: 1025.43 g/mol
• Exact Mass: 1023.25
• IUPAC Name: N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide
• SMILES: Cc1ccc(C(=O)NCc2cc3nc(-c4ccnc(N5CCN(CCOCCOCCOc6ccc(C7=NN(C(=O)CCl)C(c8ccc(Br)cc8)C7)cc6)CC5)c4)ccc3nn2)cc1S(C)(=O)=O
• InChI: InChI=1S/C49H51BrClN9O7S/c1-33-3-4-37(27-46(33)68(2,63)64)49(62)53-32-39-29-44-42(56-55-39)14-13-41(54-44)36-15-16-52-47(28-36)59-19-17-58(18-20-59)21-22-65-23-24-66-25-26-67-40-11-7-34(8-12-40)43-30-45(60(57-43)48(61)31-51)35-5-9-38(50)10-6-35/h3-16,27-29,45H,17-26,30-32H2,1-2H3,(H,53,62)
• InChIKey: QZAWBUCIMMRHLR-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 181.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.43
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide?

The IUPAC name of N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide (CID 164907160) is N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide.

What is the SMILES notation for N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide?

The canonical SMILES for N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide is Cc1ccc(C(=O)NCc2cc3nc(-c4ccnc(N5CCN(CCOCCOCCOc6ccc(C7=NN(C(=O)CCl)C(c8ccc(Br)cc8)C7)cc6)CC5)c4)ccc3nn2)cc1S(C)(=O)=O.

What is the InChIKey of N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide?

The InChIKey is QZAWBUCIMMRHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51BrClN9O7S/c1-33-3-4-37(27-46(33)68(2,63)64)49(62)53-32-39-29-44-42(56-55-39)14-13-41(54-44)36-15-16-52-47(28-36)59-19-17-58(18-20-59)21-22-65-23-24-66-25-26-67-40-11-7-34(8-12-40)43-30-45(60(57-43)48(61)31-51)35-5-9-38(50)10-6-35/h3-16,27-29,45H,17-26,30-32H2,1-2H3,(H,53,62).

What are the key properties of N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide?

N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide has a molecular weight of 1025.43 g/mol, XLogP of 6.64, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[2-[4-[2-[2-[2-[4-[3-(4-bromophenyl)-2-(2-chloroacetyl)-3,4-dihydropyrazol-5-yl]phenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-4-pyridinyl]pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide is sourced from PubChem (CID 164907160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).