N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide

C18H17F3N4O5 — CID 163380155

IUPACN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cn[nH]c3C(F)(F)F)cc2c1C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C18H17F3N4O5/c1-8-14(17(28)24-12(6-26)16(22)27)11-4-10(2-3-13(11)30-8)29-7-9-5-23-25-15(9)18(19,20)21/h2-5,12,26H,6-7H2,1H3,(H2,22,27)(H,23,25)(H,24,28)/t12-/m0/s1
InChIKeyXZPBERIOIZVFGB-LBPRGKRZSA-N
MW426.35 g/mol
LogP1.64
Rot. Bonds7

About N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380155) has the molecular formula C18H17F3N4O5 and a molecular weight of 426.35 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide
PubChem CID163380155
Molecular FormulaC18H17F3N4O5
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cn[nH]c3C(F)(F)F)cc2c1C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C18H17F3N4O5/c1-8-14(17(28)24-12(6-26)16(22)27)11-4-10(2-3-13(11)30-8)29-7-9-5-23-25-15(9)18(19,20)21/h2-5,12,26H,6-7H2,1H3,(H2,22,27)(H,23,25)(H,24,28)/t12-/m0/s1
InChIKeyXZPBERIOIZVFGB-LBPRGKRZSA-N
XLogP1.64
TPSA143.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-5-isopropoxy-N-methyl-6-(1H-pyrazol-5-yl)benzofuran-3-carboxamide
CID 16073325
2-(4-fluorophenyl)-5-isopropoxy-N-methyl-6-(1H-pyrazol-4-yl)benzofuran-3-carboxamide
CID 16073334
6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-fluorophenyl)-5-isopropoxy-N-methyl-benzofuran-3-carboxamide
CID 16073341
2-(4-fluorophenyl)-5-isopropoxy-N-methyl-6-(3-methyl-1H-pyrazol-5-yl)benzofuran-3-carboxamide
CID 16073342
6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-fluorophenyl)-5-methoxy-N-methyl-benzofuran-3-carboxamide
CID 16073350
2-(4-fluorophenyl)-5-isopropoxy-N-methyl-6-(5-methyl-1H-pyrazol-4-yl)benzofuran-3-carboxamide
CID 16073351
5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide
CID 163379989
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide
CID 163380014
5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide
CID 163380470
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 163380483
2-methyl-N-(1H-pyrazol-4-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 163380491
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]-1-benzofuran-3-carboxamide
CID 163380564

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide (CID 163380155) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cn[nH]c3C(F)(F)F)cc2c1C(=O)N[C@@H](CO)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is XZPBERIOIZVFGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F3N4O5/c1-8-14(17(28)24-12(6-26)16(22)27)11-4-10(2-3-13(11)30-8)29-7-9-5-23-25-15(9)18(19,20)21/h2-5,12,26H,6-7H2,1H3,(H2,22,27)(H,23,25)(H,24,28)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 426.35 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).