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

C43H59ClFN7O8 — CID 163375124

IUPACtert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(OCCOCCOCCOCCOCCOC)ncc1-c1cc2c(NC3CCC(NC(=O)OC(C)(C)C)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C43H59ClFN7O8/c1-6-29-24-39(59-22-21-58-20-19-57-18-17-56-16-15-55-14-13-54-5)47-26-34(29)30-23-38-40(49-32-8-10-33(11-9-32)50-42(53)60-43(2,3)4)35(27-48-52(38)28-30)41(46)51-37-25-31(45)7-12-36(37)44/h7,12,23-28,32-33,49H,6,8-11,13-22H2,1-5H3,(H2,46,51)(H,50,53)
InChIKeySKMZLKHNNPBIKT-UHFFFAOYSA-N
MW856.44 g/mol
LogP7.13
Rot. Bonds23

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

tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163375124) has the molecular formula C43H59ClFN7O8 and a molecular weight of 856.44 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-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-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
PubChem CID163375124
Molecular FormulaC43H59ClFN7O8
Molecular Weight856.44 g/mol
Exact Mass855.41
IUPAC Nametert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(OCCOCCOCCOCCOCCOC)ncc1-c1cc2c(NC3CCC(NC(=O)OC(C)(C)C)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C43H59ClFN7O8/c1-6-29-24-39(59-22-21-58-20-19-57-18-17-56-16-15-55-14-13-54-5)47-26-34(29)30-23-38-40(49-32-8-10-33(11-9-32)50-42(53)60-43(2,3)4)35(27-48-52(38)28-30)41(46)51-37-25-31(45)7-12-36(37)44/h7,12,23-28,32-33,49H,6,8-11,13-22H2,1-5H3,(H2,46,51)(H,50,53)
InChIKeySKMZLKHNNPBIKT-UHFFFAOYSA-N
XLogP7.13
TPSA174.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.44
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-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-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (CID 163375124) is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-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-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-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-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is CCc1cc(OCCOCCOCCOCCOCCOC)ncc1-c1cc2c(NC3CCC(NC(=O)OC(C)(C)C)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.
What is the InChIKey of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is SKMZLKHNNPBIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59ClFN7O8/c1-6-29-24-39(59-22-21-58-20-19-57-18-17-56-16-15-55-14-13-54-5)47-26-34(29)30-23-38-40(49-32-8-10-33(11-9-32)50-42(53)60-43(2,3)4)35(27-48-52(38)28-30)41(46)51-37-25-31(45)7-12-36(37)44/h7,12,23-28,32-33,49H,6,8-11,13-22H2,1-5H3,(H2,46,51)(H,50,53).
What are the key properties of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 856.44 g/mol, XLogP of 7.13, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[4-ethyl-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163375124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).