(2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone

C18H19F2N3O — CID 125021365

IUPAC(2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone
SMILESCc1cc(C)nc([C@]2(C)CCCN2C(=O)c2cccc(F)c2F)n1
InChIInChI=1S/C18H19F2N3O/c1-11-10-12(2)22-17(21-11)18(3)8-5-9-23(18)16(24)13-6-4-7-14(19)15(13)20/h4,6-7,10H,5,8-9H2,1-3H3/t18-/m0/s1
InChIKeyYJEHWDSJTSBOCT-SFHVURJKSA-N
MW331.37 g/mol
LogP3.52
Rot. Bonds2

About (2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone

(2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 125021365) has the molecular formula C18H19F2N3O and a molecular weight of 331.37 g/mol. Its IUPAC name is (2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone
PubChem CID125021365
Molecular FormulaC18H19F2N3O
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone
SMILESCc1cc(C)nc([C@]2(C)CCCN2C(=O)c2cccc(F)c2F)n1
InChIInChI=1S/C18H19F2N3O/c1-11-10-12(2)22-17(21-11)18(3)8-5-9-23(18)16(24)13-6-4-7-14(19)15(13)20/h4,6-7,10H,5,8-9H2,1-3H3/t18-/m0/s1
InChIKeyYJEHWDSJTSBOCT-SFHVURJKSA-N
XLogP3.52
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone (CID 125021365) is (2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone is Cc1cc(C)nc([C@]2(C)CCCN2C(=O)c2cccc(F)c2F)n1.
What is the InChIKey of (2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is YJEHWDSJTSBOCT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19F2N3O/c1-11-10-12(2)22-17(21-11)18(3)8-5-9-23(18)16(24)13-6-4-7-14(19)15(13)20/h4,6-7,10H,5,8-9H2,1-3H3/t18-/m0/s1.
What are the key properties of (2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone?
(2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 331.37 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 125021365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).