4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid

C41H45ClFN9O7 — CID 135261741

About 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid

4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid (PubChem CID 135261741) has the molecular formula C41H45ClFN9O7 and a molecular weight of 830.32 g/mol. Its IUPAC name is 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid
• PubChem CID: 135261741
• Molecular Formula: C41H45ClFN9O7
• Molecular Weight: 830.32 g/mol
• Exact Mass: 829.31
• IUPAC Name: 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6cc(C(=O)NC7CCC(=O)NC7=O)c(C(=O)O)cc6F)CC5)CC4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C41H45ClFN9O7/c42-31-19-28(4-1-25(31)22-44)59-27-5-2-26(3-6-27)45-40(56)34-7-9-36(49-48-34)52-13-11-24(12-14-52)23-50-15-17-51(18-16-50)35-21-29(30(41(57)58)20-32(35)43)38(54)46-33-8-10-37(53)47-39(33)55/h1,4,7,9,19-21,24,26-27,33H,2-3,5-6,8,10-18,23H2,(H,45,56)(H,46,54)(H,57,58)(H,47,53,55)
• InChIKey: XGBXDJCTLGTSMO-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 210.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.32
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
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 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid?

The IUPAC name of 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid (CID 135261741) is 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid.

What is the SMILES notation for 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid?

The canonical SMILES for 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6cc(C(=O)NC7CCC(=O)NC7=O)c(C(=O)O)cc6F)CC5)CC4)nn3)CC2)cc1Cl.

What is the InChIKey of 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid?

The InChIKey is XGBXDJCTLGTSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClFN9O7/c42-31-19-28(4-1-25(31)22-44)59-27-5-2-26(3-6-27)45-40(56)34-7-9-36(49-48-34)52-13-11-24(12-14-52)23-50-15-17-51(18-16-50)35-21-29(30(41(57)58)20-32(35)43)38(54)46-33-8-10-37(53)47-39(33)55/h1,4,7,9,19-21,24,26-27,33H,2-3,5-6,8,10-18,23H2,(H,45,56)(H,46,54)(H,57,58)(H,47,53,55).

What are the key properties of 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid?

4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid has a molecular weight of 830.32 g/mol, XLogP of 3.53, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-5-fluorobenzoic acid is sourced from PubChem (CID 135261741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).