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

C18H13ClF6N4O2 — CID 147371705

IUPAC2-[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
SMILESNC1=N[C@](c2cc(CC(=O)c3nn(C(F)F)cc3Cl)cc(F)c2F)(C(F)F)[C@@H]2C[C@@H]2O1
InChIInChI=1S/C18H13ClF6N4O2/c19-9-5-29(16(24)25)28-14(9)11(30)3-6-1-8(13(21)10(20)2-6)18(15(22)23)7-4-12(7)31-17(26)27-18/h1-2,5,7,12,15-16H,3-4H2,(H2,26,27)/t7-,12+,18-/m1/s1
InChIKeyDJFLOPIPXJAXQV-ZPEWRENVSA-N
MW466.77 g/mol
LogP3.83
Rot. Bonds6

About 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

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 (PubChem CID 147371705) has the molecular formula C18H13ClF6N4O2 and a molecular weight of 466.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID147371705
Molecular FormulaC18H13ClF6N4O2
Molecular Weight466.77 g/mol
Exact Mass466.06
IUPAC Name2-[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
SMILESNC1=N[C@](c2cc(CC(=O)c3nn(C(F)F)cc3Cl)cc(F)c2F)(C(F)F)[C@@H]2C[C@@H]2O1
InChIInChI=1S/C18H13ClF6N4O2/c19-9-5-29(16(24)25)28-14(9)11(30)3-6-1-8(13(21)10(20)2-6)18(15(22)23)7-4-12(7)31-17(26)27-18/h1-2,5,7,12,15-16H,3-4H2,(H2,26,27)/t7-,12+,18-/m1/s1
InChIKeyDJFLOPIPXJAXQV-ZPEWRENVSA-N
XLogP3.83
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.77
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
N-[3-[(7aS)-2-amino-4-(difluoromethyl)-6,6-difluoro-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 123656332
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
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
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
3-[2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]cyclobutan-1-one
CID 159181973
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-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126755115
(1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 148808402
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1=N[C@](c2cc(CC(=O)c3nn(C(F)F)cc3Cl)cc(F)c2F)(C(F)F)[C@@H]2C[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is DJFLOPIPXJAXQV-ZPEWRENVSA-N. The full InChI is InChI=1S/C18H13ClF6N4O2/c19-9-5-29(16(24)25)28-14(9)11(30)3-6-1-8(13(21)10(20)2-6)18(15(22)23)7-4-12(7)31-17(26)27-18/h1-2,5,7,12,15-16H,3-4H2,(H2,26,27)/t7-,12+,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 466.77 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147371705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).