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

C19H21FN4O5 — CID 163380483

IUPACN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3c(F)cnn3C)cc2c1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C19H21FN4O5/c1-9(25)17(18(21)26)23-19(27)16-10(2)29-15-5-4-11(6-12(15)16)28-8-14-13(20)7-22-24(14)3/h4-7,9,17,25H,8H2,1-3H3,(H2,21,26)(H,23,27)/t9-,17+/m1/s1
InChIKeyBHCCEZRUSOGLMV-XLFHBGCDSA-N
MW404.40 g/mol
LogP1.16
Rot. Bonds7

About 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

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 (PubChem CID 163380483) has the molecular formula C19H21FN4O5 and a molecular weight of 404.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
PubChem CID163380483
Molecular FormulaC19H21FN4O5
Molecular Weight404.40 g/mol
Exact Mass404.15
IUPAC NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3c(F)cnn3C)cc2c1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C19H21FN4O5/c1-9(25)17(18(21)26)23-19(27)16-10(2)29-15-5-4-11(6-12(15)16)28-8-14-13(20)7-22-24(14)3/h4-7,9,17,25H,8H2,1-3H3,(H2,21,26)(H,23,27)/t9-,17+/m1/s1
InChIKeyBHCCEZRUSOGLMV-XLFHBGCDSA-N
XLogP1.16
TPSA132.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc2ccc(OCc3c(F)cnn3C)cc2c1C(=O)N[C@H](C(N)=O)[C@@H](C)O.
What is the InChIKey of 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?
The InChIKey is BHCCEZRUSOGLMV-XLFHBGCDSA-N. The full InChI is InChI=1S/C19H21FN4O5/c1-9(25)17(18(21)26)23-19(27)16-10(2)29-15-5-4-11(6-12(15)16)28-8-14-13(20)7-22-24(14)3/h4-7,9,17,25H,8H2,1-3H3,(H2,21,26)(H,23,27)/t9-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 404.40 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163380483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).