(3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone

C17H18FN3O2 — CID 100628479

IUPAC(3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
SMILESCc1ccc(O[C@H]2CCN(C(=O)c3ccc(C)c(F)c3)C2)nn1
InChIInChI=1S/C17H18FN3O2/c1-11-3-5-13(9-15(11)18)17(22)21-8-7-14(10-21)23-16-6-4-12(2)19-20-16/h3-6,9,14H,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyFDKWWAHUVHDZPJ-AWEZNQCLSA-N
MW315.35 g/mol
LogP2.53
Rot. Bonds3

About (3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone

(3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone (PubChem CID 100628479) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
PubChem CID100628479
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name(3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
SMILESCc1ccc(O[C@H]2CCN(C(=O)c3ccc(C)c(F)c3)C2)nn1
InChIInChI=1S/C17H18FN3O2/c1-11-3-5-13(9-15(11)18)17(22)21-8-7-14(10-21)23-16-6-4-12(2)19-20-16/h3-6,9,14H,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyFDKWWAHUVHDZPJ-AWEZNQCLSA-N
XLogP2.53
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone (CID 100628479) is (3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone is Cc1ccc(O[C@H]2CCN(C(=O)c3ccc(C)c(F)c3)C2)nn1.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The InChIKey is FDKWWAHUVHDZPJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-11-3-5-13(9-15(11)18)17(22)21-8-7-14(10-21)23-16-6-4-12(2)19-20-16/h3-6,9,14H,7-8,10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone has a molecular weight of 315.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 100628479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).