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

C20H23ClN4O5 — CID 163379968

IUPACN-[(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
SMILESCc1oc2ccc(OCc3c(Cl)cnn3C(C)C)cc2c1C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C20H23ClN4O5/c1-10(2)25-16(14(21)7-23-25)9-29-12-4-5-17-13(6-12)18(11(3)30-17)20(28)24-15(8-26)19(22)27/h4-7,10,15,26H,8-9H2,1-3H3,(H2,22,27)(H,24,28)/t15-/m0/s1
InChIKeyNGTZOIVUFKVLSA-HNNXBMFYSA-N
MW434.88 g/mol
LogP2.33
Rot. Bonds8

About 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

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 (PubChem CID 163379968) has the molecular formula C20H23ClN4O5 and a molecular weight of 434.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID163379968
Molecular FormulaC20H23ClN4O5
Molecular Weight434.88 g/mol
Exact Mass434.14
IUPAC NameN-[(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
SMILESCc1oc2ccc(OCc3c(Cl)cnn3C(C)C)cc2c1C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C20H23ClN4O5/c1-10(2)25-16(14(21)7-23-25)9-29-12-4-5-17-13(6-12)18(11(3)30-17)20(28)24-15(8-26)19(22)27/h4-7,10,15,26H,8-9H2,1-3H3,(H2,22,27)(H,24,28)/t15-/m0/s1
InChIKeyNGTZOIVUFKVLSA-HNNXBMFYSA-N
XLogP2.33
TPSA132.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379295
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
N-(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 176877119
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-[[2-(difluoromethyl)-3-pyridinyl]methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 163380991
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[(2-chloro-6-fluorophenyl)-dideuteriomethoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 178129126
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-(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]-5-[dideuterio-(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 178129124
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide
CID 163380303
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-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380550

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc2ccc(OCc3c(Cl)cnn3C(C)C)cc2c1C(=O)N[C@@H](CO)C(N)=O.
What is the InChIKey of 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?
The InChIKey is NGTZOIVUFKVLSA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClN4O5/c1-10(2)25-16(14(21)7-23-25)9-29-12-4-5-17-13(6-12)18(11(3)30-17)20(28)24-15(8-26)19(22)27/h4-7,10,15,26H,8-9H2,1-3H3,(H2,22,27)(H,24,28)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.88 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163379968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).