methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate

C26H27FN4O4 — CID 171832423

IUPACmethyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc(C)cc1C)NC(=O)c1cc(C)nnc1Oc1cccc(C2CC2)c1F
InChIInChI=1S/C26H27FN4O4/c1-15-8-9-19(16(2)12-15)14-31(26(33)34-4)30-24(32)21-13-17(3)28-29-25(21)35-22-7-5-6-20(23(22)27)18-10-11-18/h5-9,12-13,18H,10-11,14H2,1-4H3,(H,30,32)
InChIKeyFVLKXJKDWAIFKT-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.12
Rot. Bonds6

About methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate

methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate (PubChem CID 171832423) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate
PubChem CID171832423
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Namemethyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc(C)cc1C)NC(=O)c1cc(C)nnc1Oc1cccc(C2CC2)c1F
InChIInChI=1S/C26H27FN4O4/c1-15-8-9-19(16(2)12-15)14-31(26(33)34-4)30-24(32)21-13-17(3)28-29-25(21)35-22-7-5-6-20(23(22)27)18-10-11-18/h5-9,12-13,18H,10-11,14H2,1-4H3,(H,30,32)
InChIKeyFVLKXJKDWAIFKT-UHFFFAOYSA-N
XLogP5.12
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate?
The IUPAC name of methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate (CID 171832423) is methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate.
What is the SMILES notation for methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate?
The canonical SMILES for methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate is COC(=O)N(Cc1ccc(C)cc1C)NC(=O)c1cc(C)nnc1Oc1cccc(C2CC2)c1F.
What is the InChIKey of methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate?
The InChIKey is FVLKXJKDWAIFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-15-8-9-19(16(2)12-15)14-31(26(33)34-4)30-24(32)21-13-17(3)28-29-25(21)35-22-7-5-6-20(23(22)27)18-10-11-18/h5-9,12-13,18H,10-11,14H2,1-4H3,(H,30,32).
What are the key properties of methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate?
methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate has a molecular weight of 478.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate is sourced from PubChem (CID 171832423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).