[(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'}

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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).