[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

C19H17BrF2N2O3 — CID 90376450

IUPAC[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESCC(C)(O)C#Cc1ccc(Br)c(C(Cc2cc(F)cc(F)c2)NC(=O)O)n1
InChIInChI=1S/C19H17BrF2N2O3/c1-19(2,27)6-5-14-3-4-15(20)17(23-14)16(24-18(25)26)9-11-7-12(21)10-13(22)8-11/h3-4,7-8,10,16,24,27H,9H2,1-2H3,(H,25,26)
InChIKeyXXYHTZUWCBKVGB-UHFFFAOYSA-N
MW439.26 g/mol
LogP3.80
Rot. Bonds4

About [1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 90376450) has the molecular formula C19H17BrF2N2O3 and a molecular weight of 439.26 g/mol. Its IUPAC name is [1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
PubChem CID90376450
Molecular FormulaC19H17BrF2N2O3
Molecular Weight439.26 g/mol
Exact Mass438.04
IUPAC Name[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESCC(C)(O)C#Cc1ccc(Br)c(C(Cc2cc(F)cc(F)c2)NC(=O)O)n1
InChIInChI=1S/C19H17BrF2N2O3/c1-19(2,27)6-5-14-3-4-15(20)17(23-14)16(24-18(25)26)9-11-7-12(21)10-13(22)8-11/h3-4,7-8,10,16,24,27H,9H2,1-2H3,(H,25,26)
InChIKeyXXYHTZUWCBKVGB-UHFFFAOYSA-N
XLogP3.80
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123363925
[1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 121334134
4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane
CID 144694190
[1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 135350527
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
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
[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90376469
tert-butyl N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123854994
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate
CID 90385642
tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90376461
N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide
CID 135267191
tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate
CID 144693736

Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The IUPAC name of [1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 90376450) is [1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is CC(C)(O)C#Cc1ccc(Br)c(C(Cc2cc(F)cc(F)c2)NC(=O)O)n1.
What is the InChIKey of [1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The InChIKey is XXYHTZUWCBKVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N2O3/c1-19(2,27)6-5-14-3-4-15(20)17(23-14)16(24-18(25)26)9-11-7-12(21)10-13(22)8-11/h3-4,7-8,10,16,24,27H,9H2,1-2H3,(H,25,26).
What are the key properties of [1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 439.26 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 90376450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).