[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate

C27H26BrFN4O4 — CID 18399996

IUPAC[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate
SMILESCCNc1cccc(C(=O)Oc2c(C(=O)CC)ccc(F)c2C2CC2NC(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C27H26BrFN4O4/c1-3-22(34)18-9-10-20(29)24(25(18)37-26(35)15-6-5-7-17(12-15)30-4-2)19-13-21(19)32-27(36)33-23-11-8-16(28)14-31-23/h5-12,14,19,21,30H,3-4,13H2,1-2H3,(H2,31,32,33,36)
InChIKeyZWFZDHXBYBZLSS-UHFFFAOYSA-N
MW569.43 g/mol
LogP5.90
Rot. Bonds9

About [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate

[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate (PubChem CID 18399996) has the molecular formula C27H26BrFN4O4 and a molecular weight of 569.43 g/mol. Its IUPAC name is [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate.

Molecular Properties

Compound Name[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate
PubChem CID18399996
Molecular FormulaC27H26BrFN4O4
Molecular Weight569.43 g/mol
Exact Mass568.11
IUPAC Name[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate
SMILESCCNc1cccc(C(=O)Oc2c(C(=O)CC)ccc(F)c2C2CC2NC(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C27H26BrFN4O4/c1-3-22(34)18-9-10-20(29)24(25(18)37-26(35)15-6-5-7-17(12-15)30-4-2)19-13-21(19)32-27(36)33-23-11-8-16(28)14-31-23/h5-12,14,19,21,30H,3-4,13H2,1-2H3,(H2,31,32,33,36)
InChIKeyZWFZDHXBYBZLSS-UHFFFAOYSA-N
XLogP5.90
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.43
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 70159547
[6-acetyl-2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
CID 57007576
[6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
CID 54414735
[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
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
1-(5-cyano-2-pyridinyl)-3-[(1S,2S)-2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 11361044
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-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-4-[(2S)-butan-2-yl]-6-hydroxy-8-methyl-3,7-dioxo-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea
CID 139931575

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate?
The IUPAC name of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate (CID 18399996) is [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate.
What is the SMILES notation for [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate?
The canonical SMILES for [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate is CCNc1cccc(C(=O)Oc2c(C(=O)CC)ccc(F)c2C2CC2NC(=O)Nc2ccc(Br)cn2)c1.
What is the InChIKey of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate?
The InChIKey is ZWFZDHXBYBZLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN4O4/c1-3-22(34)18-9-10-20(29)24(25(18)37-26(35)15-6-5-7-17(12-15)30-4-2)19-13-21(19)32-27(36)33-23-11-8-16(28)14-31-23/h5-12,14,19,21,30H,3-4,13H2,1-2H3,(H2,31,32,33,36).
What are the key properties of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate?
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate has a molecular weight of 569.43 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate is sourced from PubChem (CID 18399996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).