3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid

C43H37Cl2F8N7O7S2 — CID 158173313

IUPAC3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid
SMILESNCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF4N3O3S.C11H9ClF3N3.C10H10FNO4S/c23-21-14(13-29(28-21)17-6-2-15(3-7-17)22(25,26)27)1-10-20(31)19-11-12-30(19)34(32,33)18-8-4-16(24)5-9-18;12-10-7(5-16)6-18(17-10)9-3-1-8(2-4-9)11(13,14)15;11-7-1-3-8(4-2-7)17(15,16)12-6-5-9(12)10(13)14/h2-9,13,19H,1,10-12H2;1-4,6H,5,16H2;1-4,9H,5-6H2,(H,13,14)/t19-;;9-/m0.0/s1
InChIKeyFXSFTDZCSWLEKE-SMAJWRSESA-N
MW1050.83 g/mol
LogP8.32
Rot. Bonds12

About 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid

3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid (PubChem CID 158173313) has the molecular formula C43H37Cl2F8N7O7S2 and a molecular weight of 1050.83 g/mol. Its IUPAC name is 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid
PubChem CID158173313
Molecular FormulaC43H37Cl2F8N7O7S2
Molecular Weight1050.83 g/mol
Exact Mass1049.14
IUPAC Name3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid
SMILESNCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF4N3O3S.C11H9ClF3N3.C10H10FNO4S/c23-21-14(13-29(28-21)17-6-2-15(3-7-17)22(25,26)27)1-10-20(31)19-11-12-30(19)34(32,33)18-8-4-16(24)5-9-18;12-10-7(5-16)6-18(17-10)9-3-1-8(2-4-9)11(13,14)15;11-7-1-3-8(4-2-7)17(15,16)12-6-5-9(12)10(13)14/h2-9,13,19H,1,10-12H2;1-4,6H,5,16H2;1-4,9H,5-6H2,(H,13,14)/t19-;;9-/m0.0/s1
InChIKeyFXSFTDZCSWLEKE-SMAJWRSESA-N
XLogP8.32
TPSA190.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.83
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid with MolForge

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Related Compounds

3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 157583982
3-[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid
CID 158285087
3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 158659281
3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 158914623
3-[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid;methane
CID 160515636

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid?
The IUPAC name of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid (CID 158173313) is 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid?
The canonical SMILES for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid is NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid?
The InChIKey is FXSFTDZCSWLEKE-SMAJWRSESA-N. The full InChI is InChI=1S/C22H18ClF4N3O3S.C11H9ClF3N3.C10H10FNO4S/c23-21-14(13-29(28-21)17-6-2-15(3-7-17)22(25,26)27)1-10-20(31)19-11-12-30(19)34(32,33)18-8-4-16(24)5-9-18;12-10-7(5-16)6-18(17-10)9-3-1-8(2-4-9)11(13,14)15;11-7-1-3-8(4-2-7)17(15,16)12-6-5-9(12)10(13)14/h2-9,13,19H,1,10-12H2;1-4,6H,5,16H2;1-4,9H,5-6H2,(H,13,14)/t19-;;9-/m0.0/s1.
What are the key properties of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid?
3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid has a molecular weight of 1050.83 g/mol, XLogP of 8.32, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid is sourced from PubChem (CID 158173313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).