2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone

C20H17ClF3N3O2 — CID 147629450

IUPAC2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
SMILESCc1cc(CC(=O)c2ccc(Cl)cn2)cc([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1F
InChIInChI=1S/C20H17ClF3N3O2/c1-9-4-10(6-15(28)14-3-2-11(21)8-26-14)5-13(17(9)22)20(18(23)24)12-7-16(12)29-19(25)27-20/h2-5,8,12,16,18H,6-7H2,1H3,(H2,25,27)/t12-,16+,20-/m0/s1
InChIKeyGFKPSTCBJZRZDX-KRYHZZBUSA-N
MW423.82 g/mol
LogP3.80
Rot. Bonds5

About 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone

2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone (PubChem CID 147629450) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
PubChem CID147629450
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
SMILESCc1cc(CC(=O)c2ccc(Cl)cn2)cc([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1F
InChIInChI=1S/C20H17ClF3N3O2/c1-9-4-10(6-15(28)14-3-2-11(21)8-26-14)5-13(17(9)22)20(18(23)24)12-7-16(12)29-19(25)27-20/h2-5,8,12,16,18H,6-7H2,1H3,(H2,25,27)/t12-,16+,20-/m0/s1
InChIKeyGFKPSTCBJZRZDX-KRYHZZBUSA-N
XLogP3.80
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone with MolForge

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Related Compounds

2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 157496196
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-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone
CID 148972881
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methylsulfanylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 149312015
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-[2-(3-methyloxetan-3-yl)ethynyl]-2-pyridinyl]ethanone
CID 159889103
2-[3-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone
CID 147371705
6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile
CID 158868094
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-3,5-dichloropyridine-2-carboxamide
CID 90413435
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-prop-2-enoxypyrazin-2-yl)ethanone
CID 160556849
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
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 159778258
(1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90412335

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone (CID 147629450) is 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone is Cc1cc(CC(=O)c2ccc(Cl)cn2)cc([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1F.
What is the InChIKey of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone?
The InChIKey is GFKPSTCBJZRZDX-KRYHZZBUSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-9-4-10(6-15(28)14-3-2-11(21)8-26-14)5-13(17(9)22)20(18(23)24)12-7-16(12)29-19(25)27-20/h2-5,8,12,16,18H,6-7H2,1H3,(H2,25,27)/t12-,16+,20-/m0/s1.
What are the key properties of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone?
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone has a molecular weight of 423.82 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone is sourced from PubChem (CID 147629450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).