2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine

C20H17FN6O — CID 121288427

IUPAC2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine
SMILESCc1n[nH]nc1-c1ccnc(-c2cn(C[C@H]3COc4cc(F)ccc43)cn2)c1
InChIInChI=1S/C20H17FN6O/c1-12-20(25-26-24-12)13-4-5-22-17(6-13)18-9-27(11-23-18)8-14-10-28-19-7-15(21)2-3-16(14)19/h2-7,9,11,14H,8,10H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyRXEUJICCOGOQFN-AWEZNQCLSA-N
MW376.40 g/mol
LogP3.35
Rot. Bonds4

About 2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine

2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine (PubChem CID 121288427) has the molecular formula C20H17FN6O and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine.

Molecular Properties

Compound Name2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine
PubChem CID121288427
Molecular FormulaC20H17FN6O
Molecular Weight376.40 g/mol
Exact Mass376.14
IUPAC Name2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine
SMILESCc1n[nH]nc1-c1ccnc(-c2cn(C[C@H]3COc4cc(F)ccc43)cn2)c1
InChIInChI=1S/C20H17FN6O/c1-12-20(25-26-24-12)13-4-5-22-17(6-13)18-9-27(11-23-18)8-14-10-28-19-7-15(21)2-3-16(14)19/h2-7,9,11,14H,8,10H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyRXEUJICCOGOQFN-AWEZNQCLSA-N
XLogP3.35
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine?
The IUPAC name of 2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine (CID 121288427) is 2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine.
What is the SMILES notation for 2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine?
The canonical SMILES for 2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine is Cc1n[nH]nc1-c1ccnc(-c2cn(C[C@H]3COc4cc(F)ccc43)cn2)c1.
What is the InChIKey of 2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine?
The InChIKey is RXEUJICCOGOQFN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17FN6O/c1-12-20(25-26-24-12)13-4-5-22-17(6-13)18-9-27(11-23-18)8-14-10-28-19-7-15(21)2-3-16(14)19/h2-7,9,11,14H,8,10H2,1H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of 2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine?
2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine has a molecular weight of 376.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine is sourced from PubChem (CID 121288427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).