(1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide

C24H19F5N4O3S — CID 118019696

IUPAC(1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C(NCc1cc(F)cc(-c2cnc(C(F)(F)F)nc2)c1)[C@]12C[C@H]1CCN2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19F5N4O3S/c25-18-1-3-20(4-2-18)37(35,36)33-6-5-17-10-23(17,33)22(34)32-11-14-7-15(9-19(26)8-14)16-12-30-21(31-13-16)24(27,28)29/h1-4,7-9,12-13,17H,5-6,10-11H2,(H,32,34)/t17-,23+/m1/s1
InChIKeyPRCKQIDYJROCLA-HXOBKFHXSA-N
MW538.50 g/mol
LogP3.91
Rot. Bonds6

About (1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide

(1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 118019696) has the molecular formula C24H19F5N4O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is (1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID118019696
Molecular FormulaC24H19F5N4O3S
Molecular Weight538.50 g/mol
Exact Mass538.11
IUPAC Name(1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C(NCc1cc(F)cc(-c2cnc(C(F)(F)F)nc2)c1)[C@]12C[C@H]1CCN2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19F5N4O3S/c25-18-1-3-20(4-2-18)37(35,36)33-6-5-17-10-23(17,33)22(34)32-11-14-7-15(9-19(26)8-14)16-12-30-21(31-13-16)24(27,28)29/h1-4,7-9,12-13,17H,5-6,10-11H2,(H,32,34)/t17-,23+/m1/s1
InChIKeyPRCKQIDYJROCLA-HXOBKFHXSA-N
XLogP3.91
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

Gdc-0334
CID 122490062
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139
(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008525
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019699
(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019741
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019777
(2S,4R,5S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489185
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489372
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489391
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122489394
(2S,4R,5S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489431

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide (CID 118019696) is (1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide is O=C(NCc1cc(F)cc(-c2cnc(C(F)(F)F)nc2)c1)[C@]12C[C@H]1CCN2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is PRCKQIDYJROCLA-HXOBKFHXSA-N. The full InChI is InChI=1S/C24H19F5N4O3S/c25-18-1-3-20(4-2-18)37(35,36)33-6-5-17-10-23(17,33)22(34)32-11-14-7-15(9-19(26)8-14)16-12-30-21(31-13-16)24(27,28)29/h1-4,7-9,12-13,17H,5-6,10-11H2,(H,32,34)/t17-,23+/m1/s1.
What are the key properties of (1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
(1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 538.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 118019696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).