1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea

C17H16Cl2F2N4O3 — CID 70858835

IUPAC1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea
SMILESCOCC(=O)NNC(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2Cl)cc1F
InChIInChI=1S/C17H16Cl2F2N4O3/c1-8(23-17(27)25-24-14(26)7-28-2)16-13(21)3-9(6-22-16)11-4-10(18)5-12(20)15(11)19/h3-6,8H,7H2,1-2H3,(H,24,26)(H2,23,25,27)/t8-/m1/s1
InChIKeySZEUFIICLUDAIW-MRVPVSSYSA-N
MW433.24 g/mol
LogP3.37
Rot. Bonds5

About 1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea

1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea (PubChem CID 70858835) has the molecular formula C17H16Cl2F2N4O3 and a molecular weight of 433.24 g/mol. Its IUPAC name is 1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea.

Molecular Properties

Compound Name1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea
PubChem CID70858835
Molecular FormulaC17H16Cl2F2N4O3
Molecular Weight433.24 g/mol
Exact Mass432.06
IUPAC Name1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea
SMILESCOCC(=O)NNC(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2Cl)cc1F
InChIInChI=1S/C17H16Cl2F2N4O3/c1-8(23-17(27)25-24-14(26)7-28-2)16-13(21)3-9(6-22-16)11-4-10(18)5-12(20)15(11)19/h3-6,8H,7H2,1-2H3,(H,24,26)(H2,23,25,27)/t8-/m1/s1
InChIKeySZEUFIICLUDAIW-MRVPVSSYSA-N
XLogP3.37
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.24
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 89039222
N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide
CID 57382878
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-acetamido-3-[1-[5-[3,5-dichloro-2-(4-fluoropyrazol-1-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]urea
CID 91079653
1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 89039135
1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 91562808
methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride
CID 173089795
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-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
CID 91177953
N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide
CID 143958533
N-[1-[[(1R)-1-[5-(3,5-dichloro-2-ethoxyphenyl)-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 11318641

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea?
The IUPAC name of 1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea (CID 70858835) is 1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea.
What is the SMILES notation for 1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea?
The canonical SMILES for 1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea is COCC(=O)NNC(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2Cl)cc1F.
What is the InChIKey of 1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea?
The InChIKey is SZEUFIICLUDAIW-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H16Cl2F2N4O3/c1-8(23-17(27)25-24-14(26)7-28-2)16-13(21)3-9(6-22-16)11-4-10(18)5-12(20)15(11)19/h3-6,8H,7H2,1-2H3,(H,24,26)(H2,23,25,27)/t8-/m1/s1.
What are the key properties of 1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea?
1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea has a molecular weight of 433.24 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea is sourced from PubChem (CID 70858835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).