N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide

C19H17F2N3O5 — CID 163380046

IUPACN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide
SMILESNC(=O)[C@H](CO)NC(=O)c1c(C(F)F)oc2ccc(OCc3ccccn3)cc12
InChIInChI=1S/C19H17F2N3O5/c20-17(21)16-15(19(27)24-13(8-25)18(22)26)12-7-11(4-5-14(12)29-16)28-9-10-3-1-2-6-23-10/h1-7,13,17,25H,8-9H2,(H2,22,26)(H,24,27)/t13-/m0/s1
InChIKeyZSBPGSUHMXLCRG-ZDUSSCGKSA-N
MW405.36 g/mol
LogP1.92
Rot. Bonds8

About N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide (PubChem CID 163380046) has the molecular formula C19H17F2N3O5 and a molecular weight of 405.36 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide
PubChem CID163380046
Molecular FormulaC19H17F2N3O5
Molecular Weight405.36 g/mol
Exact Mass405.11
IUPAC NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide
SMILESNC(=O)[C@H](CO)NC(=O)c1c(C(F)F)oc2ccc(OCc3ccccn3)cc12
InChIInChI=1S/C19H17F2N3O5/c20-17(21)16-15(19(27)24-13(8-25)18(22)26)12-7-11(4-5-14(12)29-16)28-9-10-3-1-2-6-23-10/h1-7,13,17,25H,8-9H2,(H2,22,26)(H,24,27)/t13-/m0/s1
InChIKeyZSBPGSUHMXLCRG-ZDUSSCGKSA-N
XLogP1.92
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(5-Methoxy-2-pyridin-3-ylmethyl-benzofuran-3-yl)-ethyl]-acetamide
CID 11088627
Benzofuran-3-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606573
Pyridine-2-carboxylic acid [cyclohexylcarbamoyl-(2,5-dimethoxy-phenyl)-methyl]-furan-2-ylmethyl-amide
CID 3206006
1-[4-(Azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone
CID 166626960
(3-Fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
CID 166627310
1-[5-Hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone
CID 166628545
Azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
CID 166629076
Azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
CID 166633346
5-methoxy-3-methyl-N-(1-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide
CID 16291544
US9914740, Xiv-36
CID 121369123
5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 166633462
5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide
CID 166633816

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide (CID 163380046) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide is NC(=O)[C@H](CO)NC(=O)c1c(C(F)F)oc2ccc(OCc3ccccn3)cc12.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide?
The InChIKey is ZSBPGSUHMXLCRG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17F2N3O5/c20-17(21)16-15(19(27)24-13(8-25)18(22)26)12-7-11(4-5-14(12)29-16)28-9-10-3-1-2-6-23-10/h1-7,13,17,25H,8-9H2,(H2,22,26)(H,24,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide?
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide has a molecular weight of 405.36 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 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-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).