[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone

C20H21FN4O — CID 95829854

IUPAC[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
SMILESCc1cc(C)nc([C@H]2CCN(C(=O)c3[nH]c4ccc(F)cc4c3C)C2)n1
InChIInChI=1S/C20H21FN4O/c1-11-8-12(2)23-19(22-11)14-6-7-25(10-14)20(26)18-13(3)16-9-15(21)4-5-17(16)24-18/h4-5,8-9,14,24H,6-7,10H2,1-3H3/t14-/m0/s1
InChIKeyDURMIRWUOMEHEU-AWEZNQCLSA-N
MW352.41 g/mol
LogP3.65
Rot. Bonds2

About [(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone

[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone (PubChem CID 95829854) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is [(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
PubChem CID95829854
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
SMILESCc1cc(C)nc([C@H]2CCN(C(=O)c3[nH]c4ccc(F)cc4c3C)C2)n1
InChIInChI=1S/C20H21FN4O/c1-11-8-12(2)23-19(22-11)14-6-7-25(10-14)20(26)18-13(3)16-9-15(21)4-5-17(16)24-18/h4-5,8-9,14,24H,6-7,10H2,1-3H3/t14-/m0/s1
InChIKeyDURMIRWUOMEHEU-AWEZNQCLSA-N
XLogP3.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The IUPAC name of [(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone (CID 95829854) is [(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for [(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone is Cc1cc(C)nc([C@H]2CCN(C(=O)c3[nH]c4ccc(F)cc4c3C)C2)n1.
What is the InChIKey of [(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The InChIKey is DURMIRWUOMEHEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-11-8-12(2)23-19(22-11)14-6-7-25(10-14)20(26)18-13(3)16-9-15(21)4-5-17(16)24-18/h4-5,8-9,14,24H,6-7,10H2,1-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone has a molecular weight of 352.41 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 95829854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).