4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine

C20H21FN4O3S — CID 127250702

IUPAC4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine
SMILESCn1cc(-c2cccc(C3CN(S(=O)(=O)Cc4cccc(F)c4)CCO3)n2)cn1
InChIInChI=1S/C20H21FN4O3S/c1-24-12-16(11-22-24)18-6-3-7-19(23-18)20-13-25(8-9-28-20)29(26,27)14-15-4-2-5-17(21)10-15/h2-7,10-12,20H,8-9,13-14H2,1H3
InChIKeyGJDWRNRTMNSMES-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.52
Rot. Bonds5

About 4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine

4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine (PubChem CID 127250702) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine
PubChem CID127250702
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine
SMILESCn1cc(-c2cccc(C3CN(S(=O)(=O)Cc4cccc(F)c4)CCO3)n2)cn1
InChIInChI=1S/C20H21FN4O3S/c1-24-12-16(11-22-24)18-6-3-7-19(23-18)20-13-25(8-9-28-20)29(26,27)14-15-4-2-5-17(21)10-15/h2-7,10-12,20H,8-9,13-14H2,1H3
InChIKeyGJDWRNRTMNSMES-UHFFFAOYSA-N
XLogP2.52
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine (CID 127250702) is 4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine is Cn1cc(-c2cccc(C3CN(S(=O)(=O)Cc4cccc(F)c4)CCO3)n2)cn1.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine?
The InChIKey is GJDWRNRTMNSMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-24-12-16(11-22-24)18-6-3-7-19(23-18)20-13-25(8-9-28-20)29(26,27)14-15-4-2-5-17(21)10-15/h2-7,10-12,20H,8-9,13-14H2,1H3.
What are the key properties of 4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine?
4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine has a molecular weight of 416.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfonyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 127250702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).