[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate

C25H21BrClFN4O4 — CID 18400041

IUPAC[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate
SMILESCCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1OC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C25H21BrClFN4O4/c1-2-20(33)14-5-7-17(28)22(23(14)36-24(34)12-3-6-16(27)18(29)9-12)15-10-19(15)31-25(35)32-21-8-4-13(26)11-30-21/h3-9,11,15,19H,2,10,29H2,1H3,(H2,30,31,32,35)
InChIKeyQLJBZVGSWBXSKH-UHFFFAOYSA-N
MW575.82 g/mol
LogP5.71
Rot. Bonds7

About [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate

[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate (PubChem CID 18400041) has the molecular formula C25H21BrClFN4O4 and a molecular weight of 575.82 g/mol. Its IUPAC name is [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate
PubChem CID18400041
Molecular FormulaC25H21BrClFN4O4
Molecular Weight575.82 g/mol
Exact Mass574.04
IUPAC Name[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate
SMILESCCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1OC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C25H21BrClFN4O4/c1-2-20(33)14-5-7-17(28)22(23(14)36-24(34)12-3-6-16(27)18(29)9-12)15-10-19(15)31-25(35)32-21-8-4-13(26)11-30-21/h3-9,11,15,19H,2,10,29H2,1H3,(H2,30,31,32,35)
InChIKeyQLJBZVGSWBXSKH-UHFFFAOYSA-N
XLogP5.71
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.82
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
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
[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
[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-[(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
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
[6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate
CID 18400036

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate (CID 18400041) is [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate is CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1OC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate?
The InChIKey is QLJBZVGSWBXSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClFN4O4/c1-2-20(33)14-5-7-17(28)22(23(14)36-24(34)12-3-6-16(27)18(29)9-12)15-10-19(15)31-25(35)32-21-8-4-13(26)11-30-21/h3-9,11,15,19H,2,10,29H2,1H3,(H2,30,31,32,35).
What are the key properties of [2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate?
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate has a molecular weight of 575.82 g/mol, XLogP of 5.71, 7 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-amino-4-chlorobenzoate is sourced from PubChem (CID 18400041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).