2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

C63H57F6N15O3 — CID 158019572

IUPAC2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESNc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1
InChIInChI=1S/3C21H19F2N5O/c3*22-15-4-2-14(3-5-15)17-7-6-16(24)18(27-17)12-19(29)28-11-8-21(23,13-28)20-25-9-1-10-26-20/h3*1-7,9-10H,8,11-13,24H2
InChIKeyFFWWSLZQBFTWFY-UHFFFAOYSA-N
MW1186.24 g/mol
LogP8.70
Rot. Bonds12

About 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 158019572) has the molecular formula C63H57F6N15O3 and a molecular weight of 1186.24 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
PubChem CID158019572
Molecular FormulaC63H57F6N15O3
Molecular Weight1186.24 g/mol
Exact Mass1185.47
IUPAC Name2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESNc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1
InChIInChI=1S/3C21H19F2N5O/c3*22-15-4-2-14(3-5-15)17-7-6-16(24)18(27-17)12-19(29)28-11-8-21(23,13-28)20-25-9-1-10-26-20/h3*1-7,9-10H,8,11-13,24H2
InChIKeyFFWWSLZQBFTWFY-UHFFFAOYSA-N
XLogP8.70
TPSA255.00 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.24
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Related Compounds

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)ethanone
CID 147020979
2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 162036810
2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyridin-2-yl)methyl]azetidin-1-yl]ethanone
CID 162163426
2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 160529791
2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[(1R,5S)-6-[methyl(oxetan-3-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 161108014
1-(3-amino-6-phenyl-2-pyridinyl)propan-2-one;ethane
CID 161306224
(3R)-N-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-3-pyrimidin-2-ylpyrrolidine-1-carboxamide
CID 153394093
2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 158991235
2-(3-amino-6-phenyl-2-pyridinyl)-1-[5-(oxetan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 158752571
2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 162464598
2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71599769
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (CID 158019572) is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1.
What is the InChIKey of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is FFWWSLZQBFTWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H19F2N5O/c3*22-15-4-2-14(3-5-15)17-7-6-16(24)18(27-17)12-19(29)28-11-8-21(23,13-28)20-25-9-1-10-26-20/h3*1-7,9-10H,8,11-13,24H2.
What are the key properties of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 1186.24 g/mol, XLogP of 8.70, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 158019572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).