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

C20H15ClF2N4O2 — CID 158287550

IUPAC6-[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
SMILESN#Cc1cnc(C(=O)Cc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(Cl)c1
InChIInChI=1S/C20H15ClF2N4O2/c21-14-4-11(7-24)8-26-18(14)16(28)5-10-1-2-15(23)12(3-10)20(9-22)13-6-17(13)29-19(25)27-20/h1-4,8,13,17H,5-6,9H2,(H2,25,27)/t13-,17+,20+/m0/s1
InChIKeyYFUGQGOLIOCQGD-WSXQUGQNSA-N
MW416.82 g/mol
LogP3.07
Rot. Bonds5

About 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

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 (PubChem CID 158287550) has the molecular formula C20H15ClF2N4O2 and a molecular weight of 416.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID158287550
Molecular FormulaC20H15ClF2N4O2
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name6-[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
SMILESN#Cc1cnc(C(=O)Cc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(Cl)c1
InChIInChI=1S/C20H15ClF2N4O2/c21-14-4-11(7-24)8-26-18(14)16(28)5-10-1-2-15(23)12(3-10)20(9-22)13-6-17(13)29-19(25)27-20/h1-4,8,13,17H,5-6,9H2,(H2,25,27)/t13-,17+,20+/m0/s1
InChIKeyYFUGQGOLIOCQGD-WSXQUGQNSA-N
XLogP3.07
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone
CID 161391305
8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile
CID 149375291
6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 162087791
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-chlorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 161170857
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
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 90441914
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
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
5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161202676
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
6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 149479036

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cnc(C(=O)Cc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is YFUGQGOLIOCQGD-WSXQUGQNSA-N. The full InChI is InChI=1S/C20H15ClF2N4O2/c21-14-4-11(7-24)8-26-18(14)16(28)5-10-1-2-15(23)12(3-10)20(9-22)13-6-17(13)29-19(25)27-20/h1-4,8,13,17H,5-6,9H2,(H2,25,27)/t13-,17+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.82 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158287550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).