2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

C21H16F4N6O — CID 121290276

IUPAC2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESFc1cccc2c1OCC[C@@H]2Cn1cnc(-c2cc(-c3n[nH]nc3C(F)(F)F)ccn2)c1
InChIInChI=1S/C21H16F4N6O/c22-15-3-1-2-14-13(5-7-32-19(14)15)9-31-10-17(27-11-31)16-8-12(4-6-26-16)18-20(21(23,24)25)29-30-28-18/h1-4,6,8,10-11,13H,5,7,9H2,(H,28,29,30)/t13-/m1/s1
InChIKeyDKTLLDVMSOYPOF-CYBMUJFWSA-N
MW444.39 g/mol
LogP4.45
Rot. Bonds4

About 2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (PubChem CID 121290276) has the molecular formula C21H16F4N6O and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
PubChem CID121290276
Molecular FormulaC21H16F4N6O
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESFc1cccc2c1OCC[C@@H]2Cn1cnc(-c2cc(-c3n[nH]nc3C(F)(F)F)ccn2)c1
InChIInChI=1S/C21H16F4N6O/c22-15-3-1-2-14-13(5-7-32-19(14)15)9-31-10-17(27-11-31)16-8-12(4-6-26-16)18-20(21(23,24)25)29-30-28-18/h1-4,6,8,10-11,13H,5,7,9H2,(H,28,29,30)/t13-/m1/s1
InChIKeyDKTLLDVMSOYPOF-CYBMUJFWSA-N
XLogP4.45
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[[(3S)-7-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 121290341
2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 121290266
2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 121290330
2-[1-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 121290314
2-[1-[[(1S)-5-cyclopropyl-2,3-dihydro-1H-inden-1-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 118971867
2-[1-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine
CID 121460642
2-[1-[[(1S)-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 118971648
2-(1-benzylimidazol-4-yl)-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 121454336
4-(5-methyl-2H-triazol-4-yl)-2-[1-[[(3S)-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]pyridine
CID 121288452
2-[1-[[(1S)-5-cyclopropyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine
CID 121288341
2-[1-[(2,4-difluorophenyl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 121454363
2-[1-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine
CID 121288400

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The IUPAC name of 2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (CID 121290276) is 2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.
What is the SMILES notation for 2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The canonical SMILES for 2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is Fc1cccc2c1OCC[C@@H]2Cn1cnc(-c2cc(-c3n[nH]nc3C(F)(F)F)ccn2)c1.
What is the InChIKey of 2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The InChIKey is DKTLLDVMSOYPOF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H16F4N6O/c22-15-3-1-2-14-13(5-7-32-19(14)15)9-31-10-17(27-11-31)16-8-12(4-6-26-16)18-20(21(23,24)25)29-30-28-18/h1-4,6,8,10-11,13H,5,7,9H2,(H,28,29,30)/t13-/m1/s1.
What are the key properties of 2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine has a molecular weight of 444.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is sourced from PubChem (CID 121290276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).