2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone

C20H18F5N3O — CID 162098531

IUPAC2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
SMILESNC1=N[C@](CF)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)CC[C@]1(F)CF
InChIInChI=1S/C20H18F5N3O/c21-10-19(25)5-6-20(11-22,28-18(19)26)14-7-12(1-3-15(14)24)8-17(29)16-4-2-13(23)9-27-16/h1-4,7,9H,5-6,8,10-11H2,(H2,26,28)/t19-,20+/m0/s1
InChIKeyZEOMTPMSNGQCKZ-VQTJNVASSA-N
MW411.37 g/mol
LogP3.78
Rot. Bonds6

About 2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone

2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone (PubChem CID 162098531) has the molecular formula C20H18F5N3O and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
PubChem CID162098531
Molecular FormulaC20H18F5N3O
Molecular Weight411.37 g/mol
Exact Mass411.14
IUPAC Name2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
SMILESNC1=N[C@](CF)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)CC[C@]1(F)CF
InChIInChI=1S/C20H18F5N3O/c21-10-19(25)5-6-20(11-22,28-18(19)26)14-7-12(1-3-15(14)24)8-17(29)16-4-2-13(23)9-27-16/h1-4,7,9H,5-6,8,10-11H2,(H2,26,28)/t19-,20+/m0/s1
InChIKeyZEOMTPMSNGQCKZ-VQTJNVASSA-N
XLogP3.78
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158527732
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 162057849
2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158456964
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158644177
2-[3-(8-amino-2,3-dichloro-6-methyl-5H-imidazo[1,2-a]pyrazin-6-yl)-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 159270180
2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58189454
2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 147594339
2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 147172597
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
CID 161444056
2-(2-amino-4-pyridinyl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 79722239
2-(3-acetyl-4-fluorophenyl)-1-(5-fluoro-2-pyridinyl)ethanone;1-(5-amino-2-fluorophenyl)ethanone
CID 158154885

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone (CID 162098531) is 2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone is NC1=N[C@](CF)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)CC[C@]1(F)CF.
What is the InChIKey of 2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone?
The InChIKey is ZEOMTPMSNGQCKZ-VQTJNVASSA-N. The full InChI is InChI=1S/C20H18F5N3O/c21-10-19(25)5-6-20(11-22,28-18(19)26)14-7-12(1-3-15(14)24)8-17(29)16-4-2-13(23)9-27-16/h1-4,7,9H,5-6,8,10-11H2,(H2,26,28)/t19-,20+/m0/s1.
What are the key properties of 2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone?
2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone has a molecular weight of 411.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 162098531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).