[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone

C18H18F2N2O3 — CID 128965819

IUPAC[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CC(O)CC2c2ccc(F)c(F)c2)cc(C)n1
InChIInChI=1S/C18H18F2N2O3/c1-10-5-12(7-17(21-10)25-2)18(24)22-9-13(23)8-16(22)11-3-4-14(19)15(20)6-11/h3-7,13,16,23H,8-9H2,1-2H3
InChIKeyANXQJKPUQKMJAC-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.62
Rot. Bonds3

About [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone

[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone (PubChem CID 128965819) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone
PubChem CID128965819
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CC(O)CC2c2ccc(F)c(F)c2)cc(C)n1
InChIInChI=1S/C18H18F2N2O3/c1-10-5-12(7-17(21-10)25-2)18(24)22-9-13(23)8-16(22)11-3-4-14(19)15(20)6-11/h3-7,13,16,23H,8-9H2,1-2H3
InChIKeyANXQJKPUQKMJAC-UHFFFAOYSA-N
XLogP2.62
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone?
The IUPAC name of [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone (CID 128965819) is [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone is COc1cc(C(=O)N2CC(O)CC2c2ccc(F)c(F)c2)cc(C)n1.
What is the InChIKey of [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone?
The InChIKey is ANXQJKPUQKMJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-10-5-12(7-17(21-10)25-2)18(24)22-9-13(23)8-16(22)11-3-4-14(19)15(20)6-11/h3-7,13,16,23H,8-9H2,1-2H3.
What are the key properties of [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone?
[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone has a molecular weight of 348.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 128965819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).