1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea

C18H16Cl2F4N6O — CID 153184952

IUPAC1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea
SMILESC/N=C/C(=C(N)C(F)(F)F)c1nnc(CNC(=O)Nc2cc(Cl)c(F)c(Cl)c2)cc1C
InChIInChI=1S/C18H16Cl2F4N6O/c1-8-3-10(29-30-15(8)11(7-26-2)16(25)18(22,23)24)6-27-17(31)28-9-4-12(19)14(21)13(20)5-9/h3-5,7H,6,25H2,1-2H3,(H2,27,28,31)/b16-11?,26-7+
InChIKeyJNFKZHDIZFLRBS-CMUAIPIKSA-N
MW479.27 g/mol
LogP4.49
Rot. Bonds5

About 1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea

1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea (PubChem CID 153184952) has the molecular formula C18H16Cl2F4N6O and a molecular weight of 479.27 g/mol. Its IUPAC name is 1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea
PubChem CID153184952
Molecular FormulaC18H16Cl2F4N6O
Molecular Weight479.27 g/mol
Exact Mass478.07
IUPAC Name1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea
SMILESC/N=C/C(=C(N)C(F)(F)F)c1nnc(CNC(=O)Nc2cc(Cl)c(F)c(Cl)c2)cc1C
InChIInChI=1S/C18H16Cl2F4N6O/c1-8-3-10(29-30-15(8)11(7-26-2)16(25)18(22,23)24)6-27-17(31)28-9-4-12(19)14(21)13(20)5-9/h3-5,7H,6,25H2,1-2H3,(H2,27,28,31)/b16-11?,26-7+
InChIKeyJNFKZHDIZFLRBS-CMUAIPIKSA-N
XLogP4.49
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.27
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea?
The IUPAC name of 1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea (CID 153184952) is 1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea?
The canonical SMILES for 1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea is C/N=C/C(=C(N)C(F)(F)F)c1nnc(CNC(=O)Nc2cc(Cl)c(F)c(Cl)c2)cc1C.
What is the InChIKey of 1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea?
The InChIKey is JNFKZHDIZFLRBS-CMUAIPIKSA-N. The full InChI is InChI=1S/C18H16Cl2F4N6O/c1-8-3-10(29-30-15(8)11(7-26-2)16(25)18(22,23)24)6-27-17(31)28-9-4-12(19)14(21)13(20)5-9/h3-5,7H,6,25H2,1-2H3,(H2,27,28,31)/b16-11?,26-7+.
What are the key properties of 1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea?
1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea has a molecular weight of 479.27 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea is sourced from PubChem (CID 153184952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).