N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide

C20H18ClFN2O5 — CID 178129126

IUPACN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILES[2H]C([2H])(Oc1ccc2oc(C)c(C(=O)N[C@@H](CO)C(N)=O)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C20H18ClFN2O5/c1-10-18(20(27)24-16(8-25)19(23)26)12-7-11(5-6-17(12)29-10)28-9-13-14(21)3-2-4-15(13)22/h2-7,16,25H,8-9H2,1H3,(H2,23,26)(H,24,27)/t16-/m0/s1/i9D2
InChIKeyWRXRWMLLFUIBCA-WCHIKIBSSA-N
MW422.84 g/mol
LogP2.69
Rot. Bonds7

About N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 178129126) has the molecular formula C20H18ClFN2O5 and a molecular weight of 422.84 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide
PubChem CID178129126
Molecular FormulaC20H18ClFN2O5
Molecular Weight422.84 g/mol
Exact Mass422.10
IUPAC NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILES[2H]C([2H])(Oc1ccc2oc(C)c(C(=O)N[C@@H](CO)C(N)=O)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C20H18ClFN2O5/c1-10-18(20(27)24-16(8-25)19(23)26)12-7-11(5-6-17(12)29-10)28-9-13-14(21)3-2-4-15(13)22/h2-7,16,25H,8-9H2,1H3,(H2,23,26)(H,24,27)/t16-/m0/s1/i9D2
InChIKeyWRXRWMLLFUIBCA-WCHIKIBSSA-N
XLogP2.69
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 178129124
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 178129119
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379295
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-[[2-(difluoromethyl)-3-pyridinyl]methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 163380991
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-2-methyl-5-[(2-methyl-1,3-oxazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480641
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(4-chloro-1-propan-2-ylpyrazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 163379968
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-[(2,2-difluorocyclopentyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 170347642
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380698
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380738
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-(2,2-difluoroethoxy)-2-methyl-1-benzofuran-3-carboxamide
CID 170347640
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 94029246

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide (CID 178129126) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide is [2H]C([2H])(Oc1ccc2oc(C)c(C(=O)N[C@@H](CO)C(N)=O)c2c1)c1c(F)cccc1Cl.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is WRXRWMLLFUIBCA-WCHIKIBSSA-N. The full InChI is InChI=1S/C20H18ClFN2O5/c1-10-18(20(27)24-16(8-25)19(23)26)12-7-11(5-6-17(12)29-10)28-9-13-14(21)3-2-4-15(13)22/h2-7,16,25H,8-9H2,1H3,(H2,23,26)(H,24,27)/t16-/m0/s1/i9D2.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide?
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 422.84 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 178129126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).