2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone

C17H17F2N3O2 — CID 100628544

IUPAC2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
SMILESCc1ccc(O[C@H]2CCN(C(=O)Cc3ccc(F)cc3F)C2)nn1
InChIInChI=1S/C17H17F2N3O2/c1-11-2-5-16(21-20-11)24-14-6-7-22(10-14)17(23)8-12-3-4-13(18)9-15(12)19/h2-5,9,14H,6-8,10H2,1H3/t14-/m0/s1
InChIKeyICBPJIXCODYZGL-AWEZNQCLSA-N
MW333.34 g/mol
LogP2.29
Rot. Bonds4

About 2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone

2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone (PubChem CID 100628544) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
PubChem CID100628544
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
SMILESCc1ccc(O[C@H]2CCN(C(=O)Cc3ccc(F)cc3F)C2)nn1
InChIInChI=1S/C17H17F2N3O2/c1-11-2-5-16(21-20-11)24-14-6-7-22(10-14)17(23)8-12-3-4-13(18)9-15(12)19/h2-5,9,14H,6-8,10H2,1H3/t14-/m0/s1
InChIKeyICBPJIXCODYZGL-AWEZNQCLSA-N
XLogP2.29
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone (CID 100628544) is 2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone is Cc1ccc(O[C@H]2CCN(C(=O)Cc3ccc(F)cc3F)C2)nn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone?
The InChIKey is ICBPJIXCODYZGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c1-11-2-5-16(21-20-11)24-14-6-7-22(10-14)17(23)8-12-3-4-13(18)9-15(12)19/h2-5,9,14H,6-8,10H2,1H3/t14-/m0/s1.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone has a molecular weight of 333.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100628544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).