methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate

C31H33ClFN5O4 — CID 163374989

IUPACmethyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate
SMILESCOC(=O)COc1cc(C)c(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cc1OC
InChIInChI=1S/C31H33ClFN5O4/c1-18-11-28(42-17-29(39)41-3)27(40-2)14-22(18)19-12-26-30(36-21-7-5-4-6-8-21)23(15-35-38(26)16-19)31(34)37-25-13-20(33)9-10-24(25)32/h9-16,21,36H,4-8,17H2,1-3H3,(H2,34,37)
InChIKeySCDUQCMAQINCIS-UHFFFAOYSA-N
MW594.09 g/mol
LogP6.44
Rot. Bonds9

About methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate

methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate (PubChem CID 163374989) has the molecular formula C31H33ClFN5O4 and a molecular weight of 594.09 g/mol. Its IUPAC name is methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate
PubChem CID163374989
Molecular FormulaC31H33ClFN5O4
Molecular Weight594.09 g/mol
Exact Mass593.22
IUPAC Namemethyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate
SMILESCOC(=O)COc1cc(C)c(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cc1OC
InChIInChI=1S/C31H33ClFN5O4/c1-18-11-28(42-17-29(39)41-3)27(40-2)14-22(18)19-12-26-30(36-21-7-5-4-6-8-21)23(15-35-38(26)16-19)31(34)37-25-13-20(33)9-10-24(25)32/h9-16,21,36H,4-8,17H2,1-3H3,(H2,34,37)
InChIKeySCDUQCMAQINCIS-UHFFFAOYSA-N
XLogP6.44
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.09
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate (CID 163374989) is methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate is COC(=O)COc1cc(C)c(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cc1OC.
What is the InChIKey of methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate?
The InChIKey is SCDUQCMAQINCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O4/c1-18-11-28(42-17-29(39)41-3)27(40-2)14-22(18)19-12-26-30(36-21-7-5-4-6-8-21)23(15-35-38(26)16-19)31(34)37-25-13-20(33)9-10-24(25)32/h9-16,21,36H,4-8,17H2,1-3H3,(H2,34,37).
What are the key properties of methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate?
methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate has a molecular weight of 594.09 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-2-methoxy-5-methylphenoxy]acetate is sourced from PubChem (CID 163374989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).