1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea

C17H15ClF4N4O3 — CID 89039148

IUPAC1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea
SMILESCC(=O)NNC(=O)NCc1ncc(-c2cc(Cl)cc(F)c2OCC(F)F)cc1F
InChIInChI=1S/C17H15ClF4N4O3/c1-8(27)25-26-17(28)24-6-14-12(19)2-9(5-23-14)11-3-10(18)4-13(20)16(11)29-7-15(21)22/h2-5,15H,6-7H2,1H3,(H,25,27)(H2,24,26,28)
InChIKeyNSOYUATWUSLMLL-UHFFFAOYSA-N
MW434.78 g/mol
LogP3.17
Rot. Bonds6

About 1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea

1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea (PubChem CID 89039148) has the molecular formula C17H15ClF4N4O3 and a molecular weight of 434.78 g/mol. Its IUPAC name is 1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea
PubChem CID89039148
Molecular FormulaC17H15ClF4N4O3
Molecular Weight434.78 g/mol
Exact Mass434.08
IUPAC Name1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea
SMILESCC(=O)NNC(=O)NCc1ncc(-c2cc(Cl)cc(F)c2OCC(F)F)cc1F
InChIInChI=1S/C17H15ClF4N4O3/c1-8(27)25-26-17(28)24-6-14-12(19)2-9(5-23-14)11-3-10(18)4-13(20)16(11)29-7-15(21)22/h2-5,15H,6-7H2,1H3,(H,25,27)(H2,24,26,28)
InChIKeyNSOYUATWUSLMLL-UHFFFAOYSA-N
XLogP3.17
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.78
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea with MolForge

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Related Compounds

1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea
CID 89039178
1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea
CID 90721230
1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea
CID 89039159
1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea
CID 70858826
1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
CID 89039202
1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea
CID 46230940
1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea
CID 70858835
3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea
CID 90706567
[[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid
CID 87457809
2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine
CID 91141826
(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethanamine
CID 86667255
1-acetamido-3-[1-[5-[3,5-dichloro-2-(4-fluoropyrazol-1-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]urea
CID 91079653

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea?
The IUPAC name of 1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea (CID 89039148) is 1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea is CC(=O)NNC(=O)NCc1ncc(-c2cc(Cl)cc(F)c2OCC(F)F)cc1F.
What is the InChIKey of 1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea?
The InChIKey is NSOYUATWUSLMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N4O3/c1-8(27)25-26-17(28)24-6-14-12(19)2-9(5-23-14)11-3-10(18)4-13(20)16(11)29-7-15(21)22/h2-5,15H,6-7H2,1H3,(H,25,27)(H2,24,26,28).
What are the key properties of 1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea?
1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea has a molecular weight of 434.78 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea is sourced from PubChem (CID 89039148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).