2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide

C36H30Cl2F6N12O8S2 — CID 155187828

IUPAC2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide
SMILESCc1nn(CCc2nn(C)cc2S(=O)(=O)NC(=O)c2ccc(-n3ccc(O[C@H]4C[C@H]4C(F)(F)F)n3)nc2Cl)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(O[C@@H]3C[C@@H]3C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C36H30Cl2F6N12O8S2/c1-17-25(65(59,60)51-33(57)18-3-5-27(45-31(18)37)55-11-8-29(49-55)63-23-13-20(23)35(39,40)41)16-54(47-17)10-7-22-26(15-53(2)48-22)66(61,62)52-34(58)19-4-6-28(46-32(19)38)56-12-9-30(50-56)64-24-14-21(24)36(42,43)44/h3-6,8-9,11-12,15-16,20-21,23-24H,7,10,13-14H2,1-2H3,(H,51,57)(H,52,58)/t20-,21+,23+,24-/m0/s1
InChIKeyWWHZIYLHIKNLJO-SCDRESIJSA-N
MW1007.74 g/mol
LogP4.53
Rot. Bonds15

About 2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 155187828) has the molecular formula C36H30Cl2F6N12O8S2 and a molecular weight of 1007.74 g/mol. Its IUPAC name is 2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide
PubChem CID155187828
Molecular FormulaC36H30Cl2F6N12O8S2
Molecular Weight1007.74 g/mol
Exact Mass1006.10
IUPAC Name2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide
SMILESCc1nn(CCc2nn(C)cc2S(=O)(=O)NC(=O)c2ccc(-n3ccc(O[C@H]4C[C@H]4C(F)(F)F)n3)nc2Cl)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(O[C@@H]3C[C@@H]3C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C36H30Cl2F6N12O8S2/c1-17-25(65(59,60)51-33(57)18-3-5-27(45-31(18)37)55-11-8-29(49-55)63-23-13-20(23)35(39,40)41)16-54(47-17)10-7-22-26(15-53(2)48-22)66(61,62)52-34(58)19-4-6-28(46-32(19)38)56-12-9-30(50-56)64-24-14-21(24)36(42,43)44/h3-6,8-9,11-12,15-16,20-21,23-24H,7,10,13-14H2,1-2H3,(H,51,57)(H,52,58)/t20-,21+,23+,24-/m0/s1
InChIKeyWWHZIYLHIKNLJO-SCDRESIJSA-N
XLogP4.53
TPSA242.00 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.74
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide (CID 155187828) is 2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide is Cc1nn(CCc2nn(C)cc2S(=O)(=O)NC(=O)c2ccc(-n3ccc(O[C@H]4C[C@H]4C(F)(F)F)n3)nc2Cl)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(O[C@@H]3C[C@@H]3C(F)(F)F)n2)nc1Cl.
What is the InChIKey of 2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is WWHZIYLHIKNLJO-SCDRESIJSA-N. The full InChI is InChI=1S/C36H30Cl2F6N12O8S2/c1-17-25(65(59,60)51-33(57)18-3-5-27(45-31(18)37)55-11-8-29(49-55)63-23-13-20(23)35(39,40)41)16-54(47-17)10-7-22-26(15-53(2)48-22)66(61,62)52-34(58)19-4-6-28(46-32(19)38)56-12-9-30(50-56)64-24-14-21(24)36(42,43)44/h3-6,8-9,11-12,15-16,20-21,23-24H,7,10,13-14H2,1-2H3,(H,51,57)(H,52,58)/t20-,21+,23+,24-/m0/s1.
What are the key properties of 2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 1007.74 g/mol, XLogP of 4.53, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[2-[4-[[2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]ethyl]-1-methylpyrazol-4-yl]sulfonyl-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155187828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).