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

C42H39Cl2F8N9O7S2 — CID 160515636

IUPAC3-[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
SMILESC.NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17ClF4N4O3S.C10H8ClF3N4.C10H10FNO4S.CH4/c22-20-13(12-29(28-20)15-4-8-19(27-11-15)21(24,25)26)1-7-18(31)17-9-10-30(17)34(32,33)16-5-2-14(23)3-6-16;11-9-6(3-15)5-18(17-9)7-1-2-8(16-4-7)10(12,13)14;11-7-1-3-8(4-2-7)17(15,16)12-6-5-9(12)10(13)14;/h2-6,8,11-12,17H,1,7,9-10H2;1-2,4-5H,3,15H2;1-4,9H,5-6H2,(H,13,14);1H4/t17-;;9-;/m0.0./s1
InChIKeyQTPQLRSAIVGRHM-YPMSDVKMSA-N
MW1068.85 g/mol
LogP7.75
Rot. Bonds12

About 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

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 (PubChem CID 160515636) has the molecular formula C42H39Cl2F8N9O7S2 and a molecular weight of 1068.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID160515636
Molecular FormulaC42H39Cl2F8N9O7S2
Molecular Weight1068.85 g/mol
Exact Mass1067.17
IUPAC Name3-[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
SMILESC.NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17ClF4N4O3S.C10H8ClF3N4.C10H10FNO4S.CH4/c22-20-13(12-29(28-20)15-4-8-19(27-11-15)21(24,25)26)1-7-18(31)17-9-10-30(17)34(32,33)16-5-2-14(23)3-6-16;11-9-6(3-15)5-18(17-9)7-1-2-8(16-4-7)10(12,13)14;11-7-1-3-8(4-2-7)17(15,16)12-6-5-9(12)10(13)14;/h2-6,8,11-12,17H,1,7,9-10H2;1-2,4-5H,3,15H2;1-4,9H,5-6H2,(H,13,14);1H4/t17-;;9-;/m0.0./s1
InChIKeyQTPQLRSAIVGRHM-YPMSDVKMSA-N
XLogP7.75
TPSA216.57 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.85
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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
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-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 159535597
3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 160586814
3-[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 161664075

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)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-[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?
The InChIKey is QTPQLRSAIVGRHM-YPMSDVKMSA-N. The full InChI is InChI=1S/C21H17ClF4N4O3S.C10H8ClF3N4.C10H10FNO4S.CH4/c22-20-13(12-29(28-20)15-4-8-19(27-11-15)21(24,25)26)1-7-18(31)17-9-10-30(17)34(32,33)16-5-2-14(23)3-6-16;11-9-6(3-15)5-18(17-9)7-1-2-8(16-4-7)10(12,13)14;11-7-1-3-8(4-2-7)17(15,16)12-6-5-9(12)10(13)14;/h2-6,8,11-12,17H,1,7,9-10H2;1-2,4-5H,3,15H2;1-4,9H,5-6H2,(H,13,14);1H4/t17-;;9-;/m0.0./s1.
What are the key properties of 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?
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 has a molecular weight of 1068.85 g/mol, XLogP of 7.75, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160515636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).