N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

C42H45ClFN9O6 — CID 155218459

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 155218459) has the molecular formula C42H45ClFN9O6 and a molecular weight of 826.33 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 155218459
• Molecular Formula: C42H45ClFN9O6
• Molecular Weight: 826.33 g/mol
• Exact Mass: 825.32
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: CC1(N2C[C@@H]3C(CN4CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)CC4)[C@@H]3C2)CC2=C(C=C1F)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C42H45ClFN9O6/c1-42(18-28-27(17-35(42)44)40(57)53(41(28)58)34-9-11-37(54)47-39(34)56)52-21-30-29(31(30)22-52)20-50-12-14-51(15-13-50)36-10-8-33(48-49-36)38(55)46-24-3-6-25(7-4-24)59-26-5-2-23(19-45)32(43)16-26/h2,5,8,10,16-17,24-25,29-31,34H,3-4,6-7,9,11-15,18,20-22H2,1H3,(H,46,55)(H,47,54,56)/t24?,25?,29?,30-,31+,34?,42?
• InChIKey: HAVRLSQDXPENEX-DRZIJUNQSA-N
• XLogP: 2.91
• TPSA: 181.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.33
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 155218459) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is CC1(N2C[C@@H]3C(CN4CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)CC4)[C@@H]3C2)CC2=C(C=C1F)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is HAVRLSQDXPENEX-DRZIJUNQSA-N. The full InChI is InChI=1S/C42H45ClFN9O6/c1-42(18-28-27(17-35(42)44)40(57)53(41(28)58)34-9-11-37(54)47-39(34)56)52-21-30-29(31(30)22-52)20-50-12-14-51(15-13-50)36-10-8-33(48-49-36)38(55)46-24-3-6-25(7-4-24)59-26-5-2-23(19-45)32(43)16-26/h2,5,8,10,16-17,24-25,29-31,34H,3-4,6-7,9,11-15,18,20-22H2,1H3,(H,46,55)(H,47,54,56)/t24?,25?,29?,30-,31+,34?,42?.

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 826.33 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(1S,5R)-3-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methyl-1,3-dioxo-4H-isoindol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 155218459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).