N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide

C18H14F2N4O4 — CID 139412271

IUPACN-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide
SMILESO=C(N[C@@H]1COc2cc(-c3noc(C(F)F)n3)ccc21)c1ccnc(CO)c1
InChIInChI=1S/C18H14F2N4O4/c19-15(20)18-23-16(24-28-18)9-1-2-12-13(8-27-14(12)6-9)22-17(26)10-3-4-21-11(5-10)7-25/h1-6,13,15,25H,7-8H2,(H,22,26)/t13-/m1/s1
InChIKeyIREXNKJGELNOEY-CYBMUJFWSA-N
MW388.33 g/mol
LogP2.42
Rot. Bonds5

About N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide

N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide (PubChem CID 139412271) has the molecular formula C18H14F2N4O4 and a molecular weight of 388.33 g/mol. Its IUPAC name is N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide
PubChem CID139412271
Molecular FormulaC18H14F2N4O4
Molecular Weight388.33 g/mol
Exact Mass388.10
IUPAC NameN-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide
SMILESO=C(N[C@@H]1COc2cc(-c3noc(C(F)F)n3)ccc21)c1ccnc(CO)c1
InChIInChI=1S/C18H14F2N4O4/c19-15(20)18-23-16(24-28-18)9-1-2-12-13(8-27-14(12)6-9)22-17(26)10-3-4-21-11(5-10)7-25/h1-6,13,15,25H,7-8H2,(H,22,26)/t13-/m1/s1
InChIKeyIREXNKJGELNOEY-CYBMUJFWSA-N
XLogP2.42
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide?
The IUPAC name of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide (CID 139412271) is N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide is O=C(N[C@@H]1COc2cc(-c3noc(C(F)F)n3)ccc21)c1ccnc(CO)c1.
What is the InChIKey of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide?
The InChIKey is IREXNKJGELNOEY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H14F2N4O4/c19-15(20)18-23-16(24-28-18)9-1-2-12-13(8-27-14(12)6-9)22-17(26)10-3-4-21-11(5-10)7-25/h1-6,13,15,25H,7-8H2,(H,22,26)/t13-/m1/s1.
What are the key properties of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide?
N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide has a molecular weight of 388.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-(hydroxymethyl)pyridine-4-carboxamide is sourced from PubChem (CID 139412271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).