1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea

C21H24FN5O3S — CID 155613830

IUPAC1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea
SMILES[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(CC)C2)ccn1
InChIInChI=1S/C21H24FN5O3S/c1-5-27-11-16(12-27)31(29,30)26-21(28)25-20-17(13(2)3)9-15(22)10-18(20)14-6-7-24-19(8-14)23-4/h6-10,13,16H,5,11-12H2,1-3H3,(H2,25,26,28)
InChIKeyBICKVPAGEBXAIT-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.72
Rot. Bonds6

About 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea

1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea (PubChem CID 155613830) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea.

Molecular Properties

Compound Name1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea
PubChem CID155613830
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea
SMILES[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(CC)C2)ccn1
InChIInChI=1S/C21H24FN5O3S/c1-5-27-11-16(12-27)31(29,30)26-21(28)25-20-17(13(2)3)9-15(22)10-18(20)14-6-7-24-19(8-14)23-4/h6-10,13,16H,5,11-12H2,1-3H3,(H2,25,26,28)
InChIKeyBICKVPAGEBXAIT-UHFFFAOYSA-N
XLogP3.72
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
CID 155627816
1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea
CID 160828736
[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide
CID 162215802
4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 154593403
1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511662
1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-2,3-dihydropyridin-3-yl)sulfonyl]urea;1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea
CID 159193807
1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea
CID 137499336
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
CID 137404121
1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea
CID 137380156
4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate
CID 158687348
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 158631552
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea
CID 137403784

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The IUPAC name of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea (CID 155613830) is 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea.
What is the SMILES notation for 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The canonical SMILES for 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea is [C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(CC)C2)ccn1.
What is the InChIKey of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The InChIKey is BICKVPAGEBXAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-5-27-11-16(12-27)31(29,30)26-21(28)25-20-17(13(2)3)9-15(22)10-18(20)14-6-7-24-19(8-14)23-4/h6-10,13,16H,5,11-12H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea?
1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea has a molecular weight of 445.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 155613830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).