2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone

C19H17F5N4O2 — CID 147476273

IUPAC2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C(F)F)N=C(N)CCC3(F)F)c2)nc1
InChIInChI=1S/C19H17F5N4O2/c1-30-11-8-26-16(27-9-11)14(29)7-10-2-3-13(20)12(6-10)19(17(21)22)18(23,24)5-4-15(25)28-19/h2-3,6,8-9,17H,4-5,7H2,1H3,(H2,25,28)/t19-/m0/s1
InChIKeyFCTGXPQNZIABGC-IBGZPJMESA-N
MW428.36 g/mol
LogP3.30
Rot. Bonds6

About 2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone

2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone (PubChem CID 147476273) has the molecular formula C19H17F5N4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone
PubChem CID147476273
Molecular FormulaC19H17F5N4O2
Molecular Weight428.36 g/mol
Exact Mass428.13
IUPAC Name2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C(F)F)N=C(N)CCC3(F)F)c2)nc1
InChIInChI=1S/C19H17F5N4O2/c1-30-11-8-26-16(27-9-11)14(29)7-10-2-3-13(20)12(6-10)19(17(21)22)18(23,24)5-4-15(25)28-19/h2-3,6,8-9,17H,4-5,7H2,1H3,(H2,25,28)/t19-/m0/s1
InChIKeyFCTGXPQNZIABGC-IBGZPJMESA-N
XLogP3.30
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone with MolForge

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Related Compounds

3-[3-[2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 151915925
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 160717024
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone
CID 161134711
N-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 121317086
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone
CID 58118847
(6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine
CID 150536223
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;formic acid
CID 159469424
2-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxy-3-methyl-2-pyridinyl)ethanone
CID 161082093
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone
CID 58155279
2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid
CID 123445015
2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 153235513
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(4-chlorobut-2-ynoxy)-2-pyridinyl]ethanone
CID 153040366

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone?
The IUPAC name of 2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone (CID 147476273) is 2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone?
The canonical SMILES for 2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone is COc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C(F)F)N=C(N)CCC3(F)F)c2)nc1.
What is the InChIKey of 2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone?
The InChIKey is FCTGXPQNZIABGC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17F5N4O2/c1-30-11-8-26-16(27-9-11)14(29)7-10-2-3-13(20)12(6-10)19(17(21)22)18(23,24)5-4-15(25)28-19/h2-3,6,8-9,17H,4-5,7H2,1H3,(H2,25,28)/t19-/m0/s1.
What are the key properties of 2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone?
2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone has a molecular weight of 428.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone is sourced from PubChem (CID 147476273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).