[1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

C20H13BrF2N4O2 — CID 121334134

IUPAC[1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESO=C(O)NC(Cc1cc(F)cc(F)c1)c1nc(C#Cc2cncnc2)ccc1Br
InChIInChI=1S/C20H13BrF2N4O2/c21-17-4-3-16(2-1-12-9-24-11-25-10-12)26-19(17)18(27-20(28)29)7-13-5-14(22)8-15(23)6-13/h3-6,8-11,18,27H,7H2,(H,28,29)
InChIKeyHLKKWJFFUWZTNA-UHFFFAOYSA-N
MW459.25 g/mol
LogP3.86
Rot. Bonds4

About [1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

[1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 121334134) has the molecular formula C20H13BrF2N4O2 and a molecular weight of 459.25 g/mol. Its IUPAC name is [1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
PubChem CID121334134
Molecular FormulaC20H13BrF2N4O2
Molecular Weight459.25 g/mol
Exact Mass458.02
IUPAC Name[1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESO=C(O)NC(Cc1cc(F)cc(F)c1)c1nc(C#Cc2cncnc2)ccc1Br
InChIInChI=1S/C20H13BrF2N4O2/c21-17-4-3-16(2-1-12-9-24-11-25-10-12)26-19(17)18(27-20(28)29)7-13-5-14(22)8-15(23)6-13/h3-6,8-11,18,27H,7H2,(H,28,29)
InChIKeyHLKKWJFFUWZTNA-UHFFFAOYSA-N
XLogP3.86
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid 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

[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90376450
[1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 135350527
tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123363925
[1-(3,5-dichloropyrazin-2-yl)-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90280402
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane
CID 144694190
[1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90281400
[1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90376100
[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
(1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine
CID 89370008
2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide
CID 145080811
[(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 134262957

Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The IUPAC name of [1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 121334134) is [1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is O=C(O)NC(Cc1cc(F)cc(F)c1)c1nc(C#Cc2cncnc2)ccc1Br.
What is the InChIKey of [1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The InChIKey is HLKKWJFFUWZTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N4O2/c21-17-4-3-16(2-1-12-9-24-11-25-10-12)26-19(17)18(27-20(28)29)7-13-5-14(22)8-15(23)6-13/h3-6,8-11,18,27H,7H2,(H,28,29).
What are the key properties of [1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
[1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 459.25 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 121334134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).