5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid

C33H39ClFN7O5 — CID 163375199

IUPAC5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid
SMILESCOCCOCCNC(=O)c1cc(C)c(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.O=CO
InChIInChI=1S/C32H37ClFN7O3.CH2O2/c1-20-14-28(32(42)36-10-11-44-13-12-43-2)37-17-24(20)21-15-29-30(39-23-6-4-3-5-7-23)25(18-38-41(29)19-21)31(35)40-27-16-22(34)8-9-26(27)33;2-1-3/h8-9,14-19,23,39H,3-7,10-13H2,1-2H3,(H2,35,40)(H,36,42);1H,(H,2,3)
InChIKeyCEDAWFLMAAQJLK-UHFFFAOYSA-N
MW668.17 g/mol
LogP5.37
Rot. Bonds12

About 5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid

5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid (PubChem CID 163375199) has the molecular formula C33H39ClFN7O5 and a molecular weight of 668.17 g/mol. Its IUPAC name is 5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid.

Molecular Properties

Compound Name5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid
PubChem CID163375199
Molecular FormulaC33H39ClFN7O5
Molecular Weight668.17 g/mol
Exact Mass667.27
IUPAC Name5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid
SMILESCOCCOCCNC(=O)c1cc(C)c(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.O=CO
InChIInChI=1S/C32H37ClFN7O3.CH2O2/c1-20-14-28(32(42)36-10-11-44-13-12-43-2)37-17-24(20)21-15-29-30(39-23-6-4-3-5-7-23)25(18-38-41(29)19-21)31(35)40-27-16-22(34)8-9-26(27)33;2-1-3/h8-9,14-19,23,39H,3-7,10-13H2,1-2H3,(H2,35,40)(H,36,42);1H,(H,2,3)
InChIKeyCEDAWFLMAAQJLK-UHFFFAOYSA-N
XLogP5.37
TPSA165.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.17
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid?
The IUPAC name of 5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid (CID 163375199) is 5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid.
What is the SMILES notation for 5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid?
The canonical SMILES for 5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid is COCCOCCNC(=O)c1cc(C)c(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.O=CO.
What is the InChIKey of 5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid?
The InChIKey is CEDAWFLMAAQJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN7O3.CH2O2/c1-20-14-28(32(42)36-10-11-44-13-12-43-2)37-17-24(20)21-15-29-30(39-23-6-4-3-5-7-23)25(18-38-41(29)19-21)31(35)40-27-16-22(34)8-9-26(27)33;2-1-3/h8-9,14-19,23,39H,3-7,10-13H2,1-2H3,(H2,35,40)(H,36,42);1H,(H,2,3).
What are the key properties of 5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid?
5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid has a molecular weight of 668.17 g/mol, XLogP of 5.37, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-N-[2-(2-methoxyethoxy)ethyl]-4-methylpyridine-2-carboxamide;formic acid is sourced from PubChem (CID 163375199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).