[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid

C16H13BrClFN2O3 — CID 166749047

IUPAC[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid
SMILESC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(CNC(=O)O)c1ccccn1
InChIInChI=1S/C16H13BrClFN2O3/c1-8-12-10(6-9(19)14(18)13(12)17)24-16(8,7-21-15(22)23)11-4-2-3-5-20-11/h2-6,8,21H,7H2,1H3,(H,22,23)/t8-,16-/m0/s1
InChIKeyQTMNLASZHJAWID-PWJLMRLQSA-N
MW415.65 g/mol
LogP4.30
Rot. Bonds3

About [(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid

[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid (PubChem CID 166749047) has the molecular formula C16H13BrClFN2O3 and a molecular weight of 415.65 g/mol. Its IUPAC name is [(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid
PubChem CID166749047
Molecular FormulaC16H13BrClFN2O3
Molecular Weight415.65 g/mol
Exact Mass413.98
IUPAC Name[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid
SMILESC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(CNC(=O)O)c1ccccn1
InChIInChI=1S/C16H13BrClFN2O3/c1-8-12-10(6-9(19)14(18)13(12)17)24-16(8,7-21-15(22)23)11-4-2-3-5-20-11/h2-6,8,21H,7H2,1H3,(H,22,23)/t8-,16-/m0/s1
InChIKeyQTMNLASZHJAWID-PWJLMRLQSA-N
XLogP4.30
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic 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

azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine
CID 166749159
(2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol
CID 156856084
(2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid
CID 156856415
2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-1-benzofuran-3-ol
CID 156855609
tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate
CID 156856056
[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749148
(2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide
CID 166768049
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860422
(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid
CID 156855573
butyl N-[[(2R,3S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 175837206
tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860402
(2R,3S)-5-chloro-2-ethyl-2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-3-ol
CID 157078869

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid?
The IUPAC name of [(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid (CID 166749047) is [(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid.
What is the SMILES notation for [(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid?
The canonical SMILES for [(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid is C[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(CNC(=O)O)c1ccccn1.
What is the InChIKey of [(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid?
The InChIKey is QTMNLASZHJAWID-PWJLMRLQSA-N. The full InChI is InChI=1S/C16H13BrClFN2O3/c1-8-12-10(6-9(19)14(18)13(12)17)24-16(8,7-21-15(22)23)11-4-2-3-5-20-11/h2-6,8,21H,7H2,1H3,(H,22,23)/t8-,16-/m0/s1.
What are the key properties of [(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid?
[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid has a molecular weight of 415.65 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid is sourced from PubChem (CID 166749047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).