3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid

C20H27F3N4O4 — CID 171695847

IUPAC3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@H]1CCN(Cc2cccnc2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-21-13-16(12-20-21)10-17-18(24-9-8-23-2)5-7-22(17)14-15-4-3-6-19-11-15;3-2(4,5)1(6)7/h3-4,6,11-13,17-18H,5,7-10,14H2,1-2H3;(H,6,7)/t17-,18-;/m0./s1
InChIKeyNEXIQHFVVSVLON-APTPAJQOSA-N
MW444.45 g/mol
LogP2.30
Rot. Bonds8

About 3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid

3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 171695847) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
PubChem CID171695847
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@H]1CCN(Cc2cccnc2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-21-13-16(12-20-21)10-17-18(24-9-8-23-2)5-7-22(17)14-15-4-3-6-19-11-15;3-2(4,5)1(6)7/h3-4,6,11-13,17-18H,5,7-10,14H2,1-2H3;(H,6,7)/t17-,18-;/m0./s1
InChIKeyNEXIQHFVVSVLON-APTPAJQOSA-N
XLogP2.30
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155850176
4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 124817386
4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 124821987
3-[[(2R,3R)-3-methoxy-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridine
CID 124817739
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022269
4-[[(2S,3R)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 97470279
3-[[(2S,3R)-3-methoxy-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022710
(3aR,7aR)-4-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155835107
4-[[(2S,3R)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155832079
4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 97384259
3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155836722
2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 97470708

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid (CID 171695847) is 3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid is COCCO[C@H]1CCN(Cc2cccnc2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is NEXIQHFVVSVLON-APTPAJQOSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c1-21-13-16(12-20-21)10-17-18(24-9-8-23-2)5-7-22(17)14-15-4-3-6-19-11-15;3-2(4,5)1(6)7/h3-4,6,11-13,17-18H,5,7-10,14H2,1-2H3;(H,6,7)/t17-,18-;/m0./s1.
What are the key properties of 3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).