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

C30H31ClFN5O3 — CID 163374937

IUPACmethyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
InChIInChI=1S/C30H31ClFN5O3/c1-18-12-22(40-17-28(38)39-2)9-10-23(18)19-13-27-29(35-21-6-4-3-5-7-21)24(15-34-37(27)16-19)30(33)36-26-14-20(32)8-11-25(26)31/h8-16,21,35H,3-7,17H2,1-2H3,(H2,33,36)
InChIKeyXUYRXBMDWUNMLD-UHFFFAOYSA-N
MW564.06 g/mol
LogP6.44
Rot. Bonds8

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

methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate (PubChem CID 163374937) has the molecular formula C30H31ClFN5O3 and a molecular weight of 564.06 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]-3-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate
PubChem CID163374937
Molecular FormulaC30H31ClFN5O3
Molecular Weight564.06 g/mol
Exact Mass563.21
IUPAC Namemethyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
InChIInChI=1S/C30H31ClFN5O3/c1-18-12-22(40-17-28(38)39-2)9-10-23(18)19-13-27-29(35-21-6-4-3-5-7-21)24(15-34-37(27)16-19)30(33)36-26-14-20(32)8-11-25(26)31/h8-16,21,35H,3-7,17H2,1-2H3,(H2,33,36)
InChIKeyXUYRXBMDWUNMLD-UHFFFAOYSA-N
XLogP6.44
TPSA103.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-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]-3-methylphenoxy]acetate (CID 163374937) is methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-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]-3-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]-3-methylphenoxy]acetate is COC(=O)COc1ccc(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1.
What is the InChIKey of methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate?
The InChIKey is XUYRXBMDWUNMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O3/c1-18-12-22(40-17-28(38)39-2)9-10-23(18)19-13-27-29(35-21-6-4-3-5-7-21)24(15-34-37(27)16-19)30(33)36-26-14-20(32)8-11-25(26)31/h8-16,21,35H,3-7,17H2,1-2H3,(H2,33,36).
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]-3-methylphenoxy]acetate?
methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate has a molecular weight of 564.06 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-methylphenoxy]acetate is sourced from PubChem (CID 163374937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).