4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline

C30H26BrF2N5 — CID 158631552

IUPAC4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
SMILES[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2Br)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1
InChIInChI=1S/C15H12BrFN2.C15H14FN3/c1-9(2)12-7-11(17)8-13(15(12)16)10-4-5-19-14(6-10)18-3;1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3/h4-9H,1-2H3;4-9H,17H2,1-2H3
InChIKeyHZGKMZXSZYCLGV-UHFFFAOYSA-N
MW574.47 g/mol
LogP9.47
Rot. Bonds4

About 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline

4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline (PubChem CID 158631552) has the molecular formula C30H26BrF2N5 and a molecular weight of 574.47 g/mol. Its IUPAC name is 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline.

Molecular Properties

Compound Name4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
PubChem CID158631552
Molecular FormulaC30H26BrF2N5
Molecular Weight574.47 g/mol
Exact Mass573.13
IUPAC Name4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
SMILES[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2Br)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1
InChIInChI=1S/C15H12BrFN2.C15H14FN3/c1-9(2)12-7-11(17)8-13(15(12)16)10-4-5-19-14(6-10)18-3;1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3/h4-9H,1-2H3;4-9H,17H2,1-2H3
InChIKeyHZGKMZXSZYCLGV-UHFFFAOYSA-N
XLogP9.47
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.47
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 154593403
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline
CID 161461098
2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline
CID 155313290
2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 158186199
4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline
CID 175780001
1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea
CID 155613830
2-bromo-4-fluoro-6-(2-methoxy-4-pyridinyl)aniline
CID 153356943
1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
CID 155627816
1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide
CID 156641148
[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
2-chloro-4-fluoro-6-(2-methyl-4-pyridinyl)aniline
CID 107616008
4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline
CID 167676009

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
The IUPAC name of 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline (CID 158631552) is 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline.
What is the SMILES notation for 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
The canonical SMILES for 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline is [C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2Br)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1.
What is the InChIKey of 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
The InChIKey is HZGKMZXSZYCLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2.C15H14FN3/c1-9(2)12-7-11(17)8-13(15(12)16)10-4-5-19-14(6-10)18-3;1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3/h4-9H,1-2H3;4-9H,17H2,1-2H3.
What are the key properties of 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline has a molecular weight of 574.47 g/mol, XLogP of 9.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline is sourced from PubChem (CID 158631552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).