2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid

C20H28F3N5O3 — CID 155831212

IUPAC2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](OCC3CC3)CCN2Cc2nccn2C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.C2HF3O2/c1-21-8-6-19-18(21)12-23-7-5-17(24-13-14-3-4-14)16(23)9-15-10-20-22(2)11-15;3-2(4,5)1(6)7/h6,8,10-11,14,16-17H,3-5,7,9,12-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyQLZLARFSILBTNZ-MCJVGQIASA-N
MW443.47 g/mol
LogP2.40
Rot. Bonds7

About 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid

2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid (PubChem CID 155831212) has the molecular formula C20H28F3N5O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
PubChem CID155831212
Molecular FormulaC20H28F3N5O3
Molecular Weight443.47 g/mol
Exact Mass443.21
IUPAC Name2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](OCC3CC3)CCN2Cc2nccn2C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.C2HF3O2/c1-21-8-6-19-18(21)12-23-7-5-17(24-13-14-3-4-14)16(23)9-15-10-20-22(2)11-15;3-2(4,5)1(6)7/h6,8,10-11,14,16-17H,3-5,7,9,12-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyQLZLARFSILBTNZ-MCJVGQIASA-N
XLogP2.40
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 127023125
4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 127024009
[2,2,2-Trifluoro-1-(1-methylimidazol-2-yl)ethyl] 2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 72021998
cis-[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 99846050
trans-[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 99846051
cis-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 129377703
trans-[(1R)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 129377704
2-[[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 155826688
(2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 155831576
2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 155832857
2-[[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 155844855
2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 155847964

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid (CID 155831212) is 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid is Cn1cc(C[C@H]2[C@H](OCC3CC3)CCN2Cc2nccn2C)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is QLZLARFSILBTNZ-MCJVGQIASA-N. The full InChI is InChI=1S/C18H27N5O.C2HF3O2/c1-21-8-6-19-18(21)12-23-7-5-17(24-13-14-3-4-14)16(23)9-15-10-20-22(2)11-15;3-2(4,5)1(6)7/h6,8,10-11,14,16-17H,3-5,7,9,12-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid?
2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).