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

C17H23FN6O — CID 97471022

IUPAC4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine
SMILESCn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncc(F)cn2)cn1
InChIInChI=1S/C17H23FN6O/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/h9-12,15-16H,2-8H2,1H3/t15-,16+/m1/s1
InChIKeyOFNCMUJUECXXKL-CVEARBPZSA-N
MW346.41 g/mol
LogP0.87
Rot. Bonds4

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

4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine (PubChem CID 97471022) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine.

Molecular Properties

Compound Name4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine
PubChem CID97471022
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine
SMILESCn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncc(F)cn2)cn1
InChIInChI=1S/C17H23FN6O/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/h9-12,15-16H,2-8H2,1H3/t15-,16+/m1/s1
InChIKeyOFNCMUJUECXXKL-CVEARBPZSA-N
XLogP0.87
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine (CID 97471022) is 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine.
What is the SMILES notation for 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine?
The canonical SMILES for 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine is Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncc(F)cn2)cn1.
What is the InChIKey of 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine?
The InChIKey is OFNCMUJUECXXKL-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23FN6O/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/h9-12,15-16H,2-8H2,1H3/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?
4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine has a molecular weight of 346.41 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 97471022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).