4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane

C20H23BrF2N2O — CID 144694190

IUPAC4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane
SMILESCC.CC(C)(O)C#Cc1ccc(Br)c(C(N)Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C18H17BrF2N2O.C2H6/c1-18(2,24)6-5-14-3-4-15(19)17(23-14)16(22)9-11-7-12(20)10-13(21)8-11;1-2/h3-4,7-8,10,16,24H,9,22H2,1-2H3;1-2H3
InChIKeyRUOKGYFZZAYSQY-UHFFFAOYSA-N
MW425.32 g/mol
LogP4.51
Rot. Bonds3

About 4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane

4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane (PubChem CID 144694190) has the molecular formula C20H23BrF2N2O and a molecular weight of 425.32 g/mol. Its IUPAC name is 4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane.

Molecular Properties

Compound Name4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane
PubChem CID144694190
Molecular FormulaC20H23BrF2N2O
Molecular Weight425.32 g/mol
Exact Mass424.10
IUPAC Name4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane
SMILESCC.CC(C)(O)C#Cc1ccc(Br)c(C(N)Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C18H17BrF2N2O.C2H6/c1-18(2,24)6-5-14-3-4-15(19)17(23-14)16(22)9-11-7-12(20)10-13(21)8-11;1-2/h3-4,7-8,10,16,24H,9,22H2,1-2H3;1-2H3
InChIKeyRUOKGYFZZAYSQY-UHFFFAOYSA-N
XLogP4.51
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90376450
1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine
CID 123767101
4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(1-amino-3-methylimidazo[1,5-a]pyridin-5-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol
CID 155478255
[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
CID 159718934
tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123363925
N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide
CID 90376043
[1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate
CID 175075921
3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine
CID 139425296
1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid
CID 168916186
[1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 121334134
(3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide
CID 140656226
N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide
CID 142728065

Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane?
The IUPAC name of 4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane (CID 144694190) is 4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane.
What is the SMILES notation for 4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane?
The canonical SMILES for 4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane is CC.CC(C)(O)C#Cc1ccc(Br)c(C(N)Cc2cc(F)cc(F)c2)n1.
What is the InChIKey of 4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane?
The InChIKey is RUOKGYFZZAYSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O.C2H6/c1-18(2,24)6-5-14-3-4-15(19)17(23-14)16(22)9-11-7-12(20)10-13(21)8-11;1-2/h3-4,7-8,10,16,24H,9,22H2,1-2H3;1-2H3.
What are the key properties of 4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane?
4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane has a molecular weight of 425.32 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane is sourced from PubChem (CID 144694190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).