7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

C20H21F4N5O2 — CID 118744625

IUPAC7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCC1c2ncc(Cn3cccn3)n2CCN1Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN5.C2HF3O2/c1-14-18-20-11-17(13-23-8-2-7-21-23)24(18)10-9-22(14)12-15-3-5-16(19)6-4-15;3-2(4,5)1(6)7/h2-8,11,14H,9-10,12-13H2,1H3;(H,6,7)
InChIKeyFCLTWPRNMQJYKR-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.48
Rot. Bonds4

About 7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 118744625) has the molecular formula C20H21F4N5O2 and a molecular weight of 439.41 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID118744625
Molecular FormulaC20H21F4N5O2
Molecular Weight439.41 g/mol
Exact Mass439.16
IUPAC Name7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCC1c2ncc(Cn3cccn3)n2CCN1Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN5.C2HF3O2/c1-14-18-20-11-17(13-23-8-2-7-21-23)24(18)10-9-22(14)12-15-3-5-16(19)6-4-15;3-2(4,5)1(6)7/h2-8,11,14H,9-10,12-13H2,1H3;(H,6,7)
InChIKeyFCLTWPRNMQJYKR-UHFFFAOYSA-N
XLogP3.48
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10399985, Example 20
CID 118278203
2-[4-[4-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 122179547
US9018217, 5,7-Dimethyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 44548113
5,8-Dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 44608934
Antihistamine-1
CID 45272895
2-(2-Fluorophenyl)-5-[[1-(4-fluorophenyl)triazol-4-yl]methyl]imidazo[4,5-c]pyridine
CID 145967607
2-(2-Fluorophenyl)-5-[[1-(2-fluorophenyl)triazol-4-yl]methyl]imidazo[4,5-c]pyridine
CID 145967634
US9018217, 5,7-Dimethyl-2-[2-(4-phenyl-1-propyl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 44608769
US9884868, Example 215''
CID 122510468
5-[2-(1-Methyl-4-phenylimidazol-2-yl)ethyl]-1-propan-2-ylpyrazolo[3,4-c]pyridine
CID 165414857
2-(1,5-Dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 44528317
1-[2-Fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536402

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 118744625) is 7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is CC1c2ncc(Cn3cccn3)n2CCN1Cc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is FCLTWPRNMQJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5.C2HF3O2/c1-14-18-20-11-17(13-23-8-2-7-21-23)24(18)10-9-22(14)12-15-3-5-16(19)6-4-15;3-2(4,5)1(6)7/h2-8,11,14H,9-10,12-13H2,1H3;(H,6,7).
What are the key properties of 7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 439.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).