4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid

C19H24F4N6O3 — CID 127022555

IUPAC4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncc(F)cn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN6O.C2HF3O2/c1-22-12-13(9-21-22)8-16-15(23-4-6-25-7-5-23)2-3-24(16)17-19-10-14(18)11-20-17;3-2(4,5)1(6)7/h9-12,15-16H,2-8H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyGTIKDMOQMWLVTE-RCPFAERMSA-N
MW460.43 g/mol
LogP1.50
Rot. Bonds4

About 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid

4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 127022555) has the molecular formula C19H24F4N6O3 and a molecular weight of 460.43 g/mol. Its IUPAC name is 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID127022555
Molecular FormulaC19H24F4N6O3
Molecular Weight460.43 g/mol
Exact Mass460.18
IUPAC Name4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncc(F)cn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN6O.C2HF3O2/c1-22-12-13(9-21-22)8-16-15(23-4-6-25-7-5-23)2-3-24(16)17-19-10-14(18)11-20-17;3-2(4,5)1(6)7/h9-12,15-16H,2-8H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyGTIKDMOQMWLVTE-RCPFAERMSA-N
XLogP1.50
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid is Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncc(F)cn2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is GTIKDMOQMWLVTE-RCPFAERMSA-N. The full InChI is InChI=1S/C17H23FN6O.C2HF3O2/c1-22-12-13(9-21-22)8-16-15(23-4-6-25-7-5-23)2-3-24(16)17-19-10-14(18)11-20-17;3-2(4,5)1(6)7/h9-12,15-16H,2-8H2,1H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid?
4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 460.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).