1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

C48H38F10N8O6S2 — CID 157303311

IUPAC1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2CC2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2CC2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/2C24H19F5N4O3S/c2*25-16-2-4-17(5-3-16)37(35,36)33-12-14-7-18(14)22(33)21(34)6-1-13-8-20(30-11-19(13)26)15-9-31-23(32-10-15)24(27,28)29/h2*2-5,8-11,14,18,22H,1,6-7,12H2/t2*14?,18-,22-/m00/s1
InChIKeyBCDRYLGLGNYJMV-OFAMSGRSSA-N
MW1077.00 g/mol
LogP8.09
Rot. Bonds14

About 1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 157303311) has the molecular formula C48H38F10N8O6S2 and a molecular weight of 1077.00 g/mol. Its IUPAC name is 1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
PubChem CID157303311
Molecular FormulaC48H38F10N8O6S2
Molecular Weight1077.00 g/mol
Exact Mass1076.22
IUPAC Name1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2CC2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2CC2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/2C24H19F5N4O3S/c2*25-16-2-4-17(5-3-16)37(35,36)33-12-14-7-18(14)22(33)21(34)6-1-13-8-20(30-11-19(13)26)15-9-31-23(32-10-15)24(27,28)29/h2*2-5,8-11,14,18,22H,1,6-7,12H2/t2*14?,18-,22-/m00/s1
InChIKeyBCDRYLGLGNYJMV-OFAMSGRSSA-N
XLogP8.09
TPSA186.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.00
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one
CID 146690776
1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 146886594
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 146925683
3-[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
CID 147011302
3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
CID 147049298
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
CID 147076130
1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 147162849
1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 147190631
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 147215034
1-[(6S)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 147232582
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 147292864
1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 147349167

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
The IUPAC name of 1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (CID 157303311) is 1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2CC2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2CC2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
The InChIKey is BCDRYLGLGNYJMV-OFAMSGRSSA-N. The full InChI is InChI=1S/2C24H19F5N4O3S/c2*25-16-2-4-17(5-3-16)37(35,36)33-12-14-7-18(14)22(33)21(34)6-1-13-8-20(30-11-19(13)26)15-9-31-23(32-10-15)24(27,28)29/h2*2-5,8-11,14,18,22H,1,6-7,12H2/t2*14?,18-,22-/m00/s1.
What are the key properties of 1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 1077.00 g/mol, XLogP of 8.09, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 157303311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).