[6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate

C26H24BrFN4O4 — CID 54414735

IUPAC[6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
SMILESCC(=O)c1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Br)cn2)c1OC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C26H24BrFN4O4/c1-14(33)18-8-9-20(28)23(24(18)36-25(34)15-5-4-6-17(11-15)32(2)3)19-12-21(19)30-26(35)31-22-10-7-16(27)13-29-22/h4-11,13,19,21H,12H2,1-3H3,(H2,29,30,31,35)/t19-,21+/m0/s1
InChIKeyVWPMZJJUSDBJLP-PZJWPPBQSA-N
MW555.40 g/mol
LogP5.15
Rot. Bonds7

About [6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate

[6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate (PubChem CID 54414735) has the molecular formula C26H24BrFN4O4 and a molecular weight of 555.40 g/mol. Its IUPAC name is [6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
PubChem CID54414735
Molecular FormulaC26H24BrFN4O4
Molecular Weight555.40 g/mol
Exact Mass554.10
IUPAC Name[6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
SMILESCC(=O)c1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Br)cn2)c1OC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C26H24BrFN4O4/c1-14(33)18-8-9-20(28)23(24(18)36-25(34)15-5-4-6-17(11-15)32(2)3)19-12-21(19)30-26(35)31-22-10-7-16(27)13-29-22/h4-11,13,19,21H,12H2,1-3H3,(H2,29,30,31,35)/t19-,21+/m0/s1
InChIKeyVWPMZJJUSDBJLP-PZJWPPBQSA-N
XLogP5.15
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.40
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-acetyl-2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
CID 57007576
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate
CID 18399996
[2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate
CID 70157627
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate
CID 18400041
[6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate
CID 18400036
1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 70159547
3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate
CID 68769875
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 68764456
[4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate
CID 68762432
[2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
CID 18400044
1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea
CID 139931545
1-(5-cyano-2-pyridinyl)-3-[(1S,2S)-2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 11361044

Frequently Asked Questions

What is the IUPAC name of [6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate?
The IUPAC name of [6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate (CID 54414735) is [6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate is CC(=O)c1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Br)cn2)c1OC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of [6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate?
The InChIKey is VWPMZJJUSDBJLP-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H24BrFN4O4/c1-14(33)18-8-9-20(28)23(24(18)36-25(34)15-5-4-6-17(11-15)32(2)3)19-12-21(19)30-26(35)31-22-10-7-16(27)13-29-22/h4-11,13,19,21H,12H2,1-3H3,(H2,29,30,31,35)/t19-,21+/m0/s1.
What are the key properties of [6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate?
[6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate has a molecular weight of 555.40 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 54414735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).