[1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

C21H19BrF2N2O4 — CID 135350527

IUPAC[1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESO=C(O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCOCC2)ccc1Br
InChIInChI=1S/C21H19BrF2N2O4/c22-17-2-1-16(3-4-21(29)5-7-30-8-6-21)25-19(17)18(26-20(27)28)11-13-9-14(23)12-15(24)10-13/h1-2,9-10,12,18,26,29H,5-8,11H2,(H,27,28)
InChIKeyINFFASBAGDKKTP-UHFFFAOYSA-N
MW481.29 g/mol
LogP3.57
Rot. Bonds4

About [1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

[1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 135350527) has the molecular formula C21H19BrF2N2O4 and a molecular weight of 481.29 g/mol. Its IUPAC name is [1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
PubChem CID135350527
Molecular FormulaC21H19BrF2N2O4
Molecular Weight481.29 g/mol
Exact Mass480.05
IUPAC Name[1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESO=C(O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCOCC2)ccc1Br
InChIInChI=1S/C21H19BrF2N2O4/c22-17-2-1-16(3-4-21(29)5-7-30-8-6-21)25-19(17)18(26-20(27)28)11-13-9-14(23)12-15(24)10-13/h1-2,9-10,12,18,26,29H,5-8,11H2,(H,27,28)
InChIKeyINFFASBAGDKKTP-UHFFFAOYSA-N
XLogP3.57
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-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-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 121334134
tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123363925
7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one
CID 118955321
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 134186315
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
(3S)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
CID 140707398
[1-(3,5-dichloropyrazin-2-yl)-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90280402
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 118955292
[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
4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane
CID 144694190
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(1-hydroxycyclopropyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 118955358

Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The IUPAC name of [1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 135350527) is [1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is O=C(O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCOCC2)ccc1Br.
What is the InChIKey of [1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The InChIKey is INFFASBAGDKKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N2O4/c22-17-2-1-16(3-4-21(29)5-7-30-8-6-21)25-19(17)18(26-20(27)28)11-13-9-14(23)12-15(24)10-13/h1-2,9-10,12,18,26,29H,5-8,11H2,(H,27,28).
What are the key properties of [1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
[1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 481.29 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 135350527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).