4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid

C19H25F3N6O3 — CID 155840545

IUPAC4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncccn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-13-14(12-20-21)11-16-15(22-7-9-24-10-8-22)3-6-23(16)17-18-4-2-5-19-17;3-2(4,5)1(6)7/h2,4-5,12-13,15-16H,3,6-11H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyCSZICQKCTZNRDG-RCPFAERMSA-N
MW442.44 g/mol
LogP1.37
Rot. Bonds4

About 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid

4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 155840545) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID155840545
Molecular FormulaC19H25F3N6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Name4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncccn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-13-14(12-20-21)11-16-15(22-7-9-24-10-8-22)3-6-23(16)17-18-4-2-5-19-17;3-2(4,5)1(6)7/h2,4-5,12-13,15-16H,3,6-11H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyCSZICQKCTZNRDG-RCPFAERMSA-N
XLogP1.37
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine
CID 97471022
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746398
4-[(2R,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine
CID 125185191
4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid
CID 127022555
(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127022871
4-[(2R,3S)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine
CID 125185192
2-[[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 155826688
3-(1-Methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155833877
(2S,3R)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 155834322
1-[(1-Methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155835658
4-[(1-Methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155839892
(2S,3R)-1-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 155841962

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid (CID 155840545) is 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid is Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncccn2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is CSZICQKCTZNRDG-RCPFAERMSA-N. The full InChI is InChI=1S/C17H24N6O.C2HF3O2/c1-21-13-14(12-20-21)11-16-15(22-7-9-24-10-8-22)3-6-23(16)17-18-4-2-5-19-17;3-2(4,5)1(6)7/h2,4-5,12-13,15-16H,3,6-11H2,1H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid?
4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).