[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone

C22H19F2N3O3 — CID 146087168

IUPAC[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone
SMILESO=C(c1cnc(OCc2ccccc2)cn1)N1CC(O)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2N3O3/c23-17-7-6-15(8-18(17)24)20-9-16(28)12-27(20)22(29)19-10-26-21(11-25-19)30-13-14-4-2-1-3-5-14/h1-8,10-11,16,20,28H,9,12-13H2
InChIKeyXGRMUHRWMOJXDJ-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.28
Rot. Bonds5

About [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone

[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone (PubChem CID 146087168) has the molecular formula C22H19F2N3O3 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone
PubChem CID146087168
Molecular FormulaC22H19F2N3O3
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone
SMILESO=C(c1cnc(OCc2ccccc2)cn1)N1CC(O)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2N3O3/c23-17-7-6-15(8-18(17)24)20-9-16(28)12-27(20)22(29)19-10-26-21(11-25-19)30-13-14-4-2-1-3-5-14/h1-8,10-11,16,20,28H,9,12-13H2
InChIKeyXGRMUHRWMOJXDJ-UHFFFAOYSA-N
XLogP3.28
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone?
The IUPAC name of [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone (CID 146087168) is [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone is O=C(c1cnc(OCc2ccccc2)cn1)N1CC(O)CC1c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone?
The InChIKey is XGRMUHRWMOJXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3/c23-17-7-6-15(8-18(17)24)20-9-16(28)12-27(20)22(29)19-10-26-21(11-25-19)30-13-14-4-2-1-3-5-14/h1-8,10-11,16,20,28H,9,12-13H2.
What are the key properties of [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone?
[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone has a molecular weight of 411.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone is sourced from PubChem (CID 146087168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).