2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone

C22H17ClF2N4O2S — CID 162226188

IUPAC2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
SMILESNC1=N[C@](CF)(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)[C@@H]2C[C@]2(c2cnco2)S1
InChIInChI=1S/C22H17ClF2N4O2S/c23-13-2-4-16(28-8-13)17(30)6-12-1-3-15(25)14(5-12)21(10-24)18-7-22(18,32-20(26)29-21)19-9-27-11-31-19/h1-5,8-9,11,18H,6-7,10H2,(H2,26,29)/t18-,21+,22-/m0/s1
InChIKeyZUUIYCHQFHGYIE-BWAGFHJFSA-N
MW474.92 g/mol
LogP4.43
Rot. Bonds6

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

2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone (PubChem CID 162226188) has the molecular formula C22H17ClF2N4O2S and a molecular weight of 474.92 g/mol. Its IUPAC name is 2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
PubChem CID162226188
Molecular FormulaC22H17ClF2N4O2S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Name2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
SMILESNC1=N[C@](CF)(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)[C@@H]2C[C@]2(c2cnco2)S1
InChIInChI=1S/C22H17ClF2N4O2S/c23-13-2-4-16(28-8-13)17(30)6-12-1-3-15(25)14(5-12)21(10-24)18-7-22(18,32-20(26)29-21)19-9-27-11-31-19/h1-5,8-9,11,18H,6-7,10H2,(H2,26,29)/t18-,21+,22-/m0/s1
InChIKeyZUUIYCHQFHGYIE-BWAGFHJFSA-N
XLogP4.43
TPSA94.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[3-[(4R,5R,6S)-2-amino-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 162149917
(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-N,N-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866335
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
N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 145015850
2-[3-[(5S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 153119064
(E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid
CID 118866434
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-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 147832641
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304283
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-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 159138361
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone (CID 162226188) is 2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone is NC1=N[C@](CF)(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)[C@@H]2C[C@]2(c2cnco2)S1.
What is the InChIKey of 2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?
The InChIKey is ZUUIYCHQFHGYIE-BWAGFHJFSA-N. The full InChI is InChI=1S/C22H17ClF2N4O2S/c23-13-2-4-16(28-8-13)17(30)6-12-1-3-15(25)14(5-12)21(10-24)18-7-22(18,32-20(26)29-21)19-9-27-11-31-19/h1-5,8-9,11,18H,6-7,10H2,(H2,26,29)/t18-,21+,22-/m0/s1.
What are the key properties of 2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?
2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone has a molecular weight of 474.92 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone is sourced from PubChem (CID 162226188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).