5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine

C28H28BBrF2N4O2 — CID 160775006

IUPAC5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
SMILESNc1c(-c2ccnc(F)c2)ccc2c1CCC2.Nc1c(Br)ccc2c1CCC2.OB(O)c1ccnc(F)c1
InChIInChI=1S/C14H13FN2.C9H10BrN.C5H5BFNO2/c15-13-8-10(6-7-17-13)12-5-4-9-2-1-3-11(9)14(12)16;10-8-5-4-6-2-1-3-7(6)9(8)11;7-5-3-4(6(9)10)1-2-8-5/h4-8H,1-3,16H2;4-5H,1-3,11H2;1-3,9-10H
InChIKeyRZVDLRULGQHVQH-UHFFFAOYSA-N
MW581.27 g/mol
LogP4.38
Rot. Bonds2

About 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine

5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine (PubChem CID 160775006) has the molecular formula C28H28BBrF2N4O2 and a molecular weight of 581.27 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
PubChem CID160775006
Molecular FormulaC28H28BBrF2N4O2
Molecular Weight581.27 g/mol
Exact Mass580.15
IUPAC Name5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
SMILESNc1c(-c2ccnc(F)c2)ccc2c1CCC2.Nc1c(Br)ccc2c1CCC2.OB(O)c1ccnc(F)c1
InChIInChI=1S/C14H13FN2.C9H10BrN.C5H5BFNO2/c15-13-8-10(6-7-17-13)12-5-4-9-2-1-3-11(9)14(12)16;10-8-5-4-6-2-1-3-7(6)9(8)11;7-5-3-4(6(9)10)1-2-8-5/h4-8H,1-3,16H2;4-5H,1-3,11H2;1-3,9-10H
InChIKeyRZVDLRULGQHVQH-UHFFFAOYSA-N
XLogP4.38
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.27
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine with MolForge

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Launch Full Analysis

Related Compounds

4-(4-amino-2,3-dihydro-1H-inden-5-yl)pyridine-2-carbonitrile;5-bromo-2,3-dihydro-1H-inden-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 157202105
5-bromo-2,3-dihydro-1H-inden-4-amine;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
CID 157337182
4-bromo-2-fluoropyridine;5-bromo-6-methyl-2,3-dihydro-1H-inden-4-amine;5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-amine;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157935071
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 158186199
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid
CID 158462955
5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
CID 159177898
5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine
CID 159531348
4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
CID 159604967
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160336354
(3-Aminophenyl)boronic acid;5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)aniline
CID 160835419
4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)pyridine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
CID 161112568
5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
CID 161221624

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine (CID 160775006) is 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine is Nc1c(-c2ccnc(F)c2)ccc2c1CCC2.Nc1c(Br)ccc2c1CCC2.OB(O)c1ccnc(F)c1.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The InChIKey is RZVDLRULGQHVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2.C9H10BrN.C5H5BFNO2/c15-13-8-10(6-7-17-13)12-5-4-9-2-1-3-11(9)14(12)16;10-8-5-4-6-2-1-3-7(6)9(8)11;7-5-3-4(6(9)10)1-2-8-5/h4-8H,1-3,16H2;4-5H,1-3,11H2;1-3,9-10H.
What are the key properties of 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine has a molecular weight of 581.27 g/mol, XLogP of 4.38, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 160775006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).