1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea

C20H21Cl2F3N4O3 — CID 90721230

IUPAC1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea
SMILESCC(C)C(=O)NNC(=O)NC(C)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIInChI=1S/C20H21Cl2F3N4O3/c1-9(2)19(30)28-29-20(31)27-10(3)17-15(23)4-11(7-26-17)13-5-12(21)6-14(22)18(13)32-8-16(24)25/h4-7,9-10,16H,8H2,1-3H3,(H,28,30)(H2,27,29,31)
InChIKeyQSISXGJYLDGBNR-UHFFFAOYSA-N
MW493.31 g/mol
LogP4.89
Rot. Bonds7

About 1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea

1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea (PubChem CID 90721230) has the molecular formula C20H21Cl2F3N4O3 and a molecular weight of 493.31 g/mol. Its IUPAC name is 1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea.

Molecular Properties

Compound Name1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea
PubChem CID90721230
Molecular FormulaC20H21Cl2F3N4O3
Molecular Weight493.31 g/mol
Exact Mass492.09
IUPAC Name1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea
SMILESCC(C)C(=O)NNC(=O)NC(C)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIInChI=1S/C20H21Cl2F3N4O3/c1-9(2)19(30)28-29-20(31)27-10(3)17-15(23)4-11(7-26-17)13-5-12(21)6-14(22)18(13)32-8-16(24)25/h4-7,9-10,16H,8H2,1-3H3,(H,28,30)(H2,27,29,31)
InChIKeyQSISXGJYLDGBNR-UHFFFAOYSA-N
XLogP4.89
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
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
1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea
CID 70858835
N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide
CID 76532281
9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate
CID 86667252
1-acetamido-3-[1-[5-[3,5-dichloro-2-(4-fluoropyrazol-1-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]urea
CID 91079653
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-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea
CID 89039148
1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 91562808
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
N-[1-[[(1R)-1-[5-(3,5-dichloro-2-ethoxyphenyl)-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 11489283

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea?
The IUPAC name of 1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea (CID 90721230) is 1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea.
What is the SMILES notation for 1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea?
The canonical SMILES for 1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea is CC(C)C(=O)NNC(=O)NC(C)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F.
What is the InChIKey of 1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea?
The InChIKey is QSISXGJYLDGBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3N4O3/c1-9(2)19(30)28-29-20(31)27-10(3)17-15(23)4-11(7-26-17)13-5-12(21)6-14(22)18(13)32-8-16(24)25/h4-7,9-10,16H,8H2,1-3H3,(H,28,30)(H2,27,29,31).
What are the key properties of 1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea?
1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea has a molecular weight of 493.31 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea is sourced from PubChem (CID 90721230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).