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

C36H43ClFN7O4 — CID 163374952

IUPACtert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(=O)NCCOc1ccc(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
InChIInChI=1S/C36H43ClFN7O4/c1-21-16-27(48-15-14-40-22(2)46)11-12-28(21)23-17-32-33(42-25-7-9-26(10-8-25)43-35(47)49-36(3,4)5)29(19-41-45(32)20-23)34(39)44-31-18-24(38)6-13-30(31)37/h6,11-13,16-20,25-26,42H,7-10,14-15H2,1-5H3,(H2,39,44)(H,40,46)(H,43,47)
InChIKeyYOGBBHWLYPRCDW-UHFFFAOYSA-N
MW692.24 g/mol
LogP6.90
Rot. Bonds10

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

tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163374952) has the molecular formula C36H43ClFN7O4 and a molecular weight of 692.24 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
PubChem CID163374952
Molecular FormulaC36H43ClFN7O4
Molecular Weight692.24 g/mol
Exact Mass691.30
IUPAC Nametert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(=O)NCCOc1ccc(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
InChIInChI=1S/C36H43ClFN7O4/c1-21-16-27(48-15-14-40-22(2)46)11-12-28(21)23-17-32-33(42-25-7-9-26(10-8-25)43-35(47)49-36(3,4)5)29(19-41-45(32)20-23)34(39)44-31-18-24(38)6-13-30(31)37/h6,11-13,16-20,25-26,42H,7-10,14-15H2,1-5H3,(H2,39,44)(H,40,46)(H,43,47)
InChIKeyYOGBBHWLYPRCDW-UHFFFAOYSA-N
XLogP6.90
TPSA144.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.24
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (CID 163374952) is tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is CC(=O)NCCOc1ccc(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1.
What is the InChIKey of tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is YOGBBHWLYPRCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClFN7O4/c1-21-16-27(48-15-14-40-22(2)46)11-12-28(21)23-17-32-33(42-25-7-9-26(10-8-25)43-35(47)49-36(3,4)5)29(19-41-45(32)20-23)34(39)44-31-18-24(38)6-13-30(31)37/h6,11-13,16-20,25-26,42H,7-10,14-15H2,1-5H3,(H2,39,44)(H,40,46)(H,43,47).
What are the key properties of tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 692.24 g/mol, XLogP of 6.90, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[4-(2-acetamidoethoxy)-2-methylphenyl]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163374952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).