tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate

C44H61ClFN7O9 — CID 163374999

IUPACtert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
SMILESCOCCOCCOCCOCCOCCOCCOc1cc(C)c(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
InChIInChI=1S/C44H61ClFN7O9/c1-30-24-40(61-23-22-60-21-20-59-19-18-58-17-16-57-15-14-56-13-12-55-5)48-27-35(30)31-25-39-41(50-33-7-9-34(10-8-33)51-43(54)62-44(2,3)4)36(28-49-53(39)29-31)42(47)52-38-26-32(46)6-11-37(38)45/h6,11,24-29,33-34,50H,7-10,12-23H2,1-5H3,(H2,47,52)(H,51,54)
InChIKeyZPXGMDGNOARZQO-UHFFFAOYSA-N
MW886.46 g/mol
LogP6.89
Rot. Bonds25

About tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163374999) has the molecular formula C44H61ClFN7O9 and a molecular weight of 886.46 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
PubChem CID163374999
Molecular FormulaC44H61ClFN7O9
Molecular Weight886.46 g/mol
Exact Mass885.42
IUPAC Nametert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
SMILESCOCCOCCOCCOCCOCCOCCOc1cc(C)c(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
InChIInChI=1S/C44H61ClFN7O9/c1-30-24-40(61-23-22-60-21-20-59-19-18-58-17-16-57-15-14-56-13-12-55-5)48-27-35(30)31-25-39-41(50-33-7-9-34(10-8-33)51-43(54)62-44(2,3)4)36(28-49-53(39)29-31)42(47)52-38-26-32(46)6-11-37(38)45/h6,11,24-29,33-34,50H,7-10,12-23H2,1-5H3,(H2,47,52)(H,51,54)
InChIKeyZPXGMDGNOARZQO-UHFFFAOYSA-N
XLogP6.89
TPSA183.54 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.46
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (CID 163374999) is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is COCCOCCOCCOCCOCCOCCOc1cc(C)c(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.
What is the InChIKey of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is ZPXGMDGNOARZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61ClFN7O9/c1-30-24-40(61-23-22-60-21-20-59-19-18-58-17-16-57-15-14-56-13-12-55-5)48-27-35(30)31-25-39-41(50-33-7-9-34(10-8-33)51-43(54)62-44(2,3)4)36(28-49-53(39)29-31)42(47)52-38-26-32(46)6-11-37(38)45/h6,11,24-29,33-34,50H,7-10,12-23H2,1-5H3,(H2,47,52)(H,51,54).
What are the key properties of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 886.46 g/mol, XLogP of 6.89, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163374999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).