N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

C42H45ClFN9O6 — CID 167400557

About N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 167400557) has the molecular formula C42H45ClFN9O6 and a molecular weight of 826.33 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 167400557
• Molecular Formula: C42H45ClFN9O6
• Molecular Weight: 826.33 g/mol
• Exact Mass: 825.32
• IUPAC Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6(C)CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C42H45ClFN9O6/c1-42(14-11-37(54)47-41(42)58)53-39(56)29-22-32(44)35(23-30(29)40(53)57)51-19-17-50(18-20-51)24-25-12-15-52(16-13-25)36-10-9-34(48-49-36)38(55)46-26-3-5-27(6-4-26)59-28-7-8-33(45-2)31(43)21-28/h7-10,21-23,25-27H,3-6,11-20,24H2,1H3,(H,46,55)(H,47,54,58)
• InChIKey: XLNQDBHHISILJK-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 161.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.33
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 167400557) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6(C)CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is XLNQDBHHISILJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45ClFN9O6/c1-42(14-11-37(54)47-41(42)58)53-39(56)29-22-32(44)35(23-30(29)40(53)57)51-19-17-50(18-20-51)24-25-12-15-52(16-13-25)36-10-9-34(48-49-36)38(55)46-26-3-5-27(6-4-26)59-28-7-8-33(45-2)31(43)21-28/h7-10,21-23,25-27H,3-6,11-20,24H2,1H3,(H,46,55)(H,47,54,58).

What are the key properties of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 826.33 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[6-fluoro-2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 167400557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).