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

C20H17Cl2F2N3O2 — CID 161391305

IUPAC2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone
SMILESNC1=N[C@](CF)(c2cc(CC(=O)c3ncc(Cl)cc3CF)ccc2Cl)[C@H]2C[C@H]2O1
InChIInChI=1S/C20H17Cl2F2N3O2/c21-12-5-11(7-23)18(26-8-12)16(28)4-10-1-2-15(22)13(3-10)20(9-24)14-6-17(14)29-19(25)27-20/h1-3,5,8,14,17H,4,6-7,9H2,(H2,25,27)/t14-,17+,20+/m0/s1
InChIKeyVTAGKZMALQQSJW-JNAXZKDPSA-N
MW440.28 g/mol
LogP4.18
Rot. Bonds6

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

2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone (PubChem CID 161391305) has the molecular formula C20H17Cl2F2N3O2 and a molecular weight of 440.28 g/mol. Its IUPAC name is 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone
PubChem CID161391305
Molecular FormulaC20H17Cl2F2N3O2
Molecular Weight440.28 g/mol
Exact Mass439.07
IUPAC Name2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone
SMILESNC1=N[C@](CF)(c2cc(CC(=O)c3ncc(Cl)cc3CF)ccc2Cl)[C@H]2C[C@H]2O1
InChIInChI=1S/C20H17Cl2F2N3O2/c21-12-5-11(7-23)18(26-8-12)16(28)4-10-1-2-15(22)13(3-10)20(9-24)14-6-17(14)29-19(25)27-20/h1-3,5,8,14,17H,4,6-7,9H2,(H2,25,27)/t14-,17+,20+/m0/s1
InChIKeyVTAGKZMALQQSJW-JNAXZKDPSA-N
XLogP4.18
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 161170857
6-[2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 158287550
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-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 158031979
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-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 159856902
N-[3-[(5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 138106827
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
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-[(4S,4aS,8aR)-2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 160510037
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 90414897
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
N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-chlorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685708

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone (CID 161391305) is 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone is NC1=N[C@](CF)(c2cc(CC(=O)c3ncc(Cl)cc3CF)ccc2Cl)[C@H]2C[C@H]2O1.
What is the InChIKey of 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is VTAGKZMALQQSJW-JNAXZKDPSA-N. The full InChI is InChI=1S/C20H17Cl2F2N3O2/c21-12-5-11(7-23)18(26-8-12)16(28)4-10-1-2-15(22)13(3-10)20(9-24)14-6-17(14)29-19(25)27-20/h1-3,5,8,14,17H,4,6-7,9H2,(H2,25,27)/t14-,17+,20+/m0/s1.
What are the key properties of 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone?
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 440.28 g/mol, XLogP of 4.18, 6 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-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 161391305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).