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

C35H30Cl2F6N12O8S2 — CID 134606383

IUPAC2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-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(OCCC(F)(F)F)n2)nc1Cl
InChIInChI=1S/C35H30Cl2F6N12O8S2/c1-18-24(64(58,59)50-32(56)19-3-5-26(44-30(19)36)54-12-8-28(48-54)62-14-10-34(38,39)40)17-53(46-18)11-7-22-25(16-52(2)47-22)65(60,61)51-33(57)20-4-6-27(45-31(20)37)55-13-9-29(49-55)63-23-15-21(23)35(41,42)43/h3-6,8-9,12-13,16-17,21,23H,7,10-11,14-15H2,1-2H3,(H,50,56)(H,51,57)/t21-,23+/m1/s1
InChIKeyLSQIEXVJLNDGGR-GGAORHGYSA-N
MW995.73 g/mol
LogP4.53
Rot. Bonds16

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

2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134606383) has the molecular formula C35H30Cl2F6N12O8S2 and a molecular weight of 995.73 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID134606383
Molecular FormulaC35H30Cl2F6N12O8S2
Molecular Weight995.73 g/mol
Exact Mass994.10
IUPAC Name2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-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(OCCC(F)(F)F)n2)nc1Cl
InChIInChI=1S/C35H30Cl2F6N12O8S2/c1-18-24(64(58,59)50-32(56)19-3-5-26(44-30(19)36)54-12-8-28(48-54)62-14-10-34(38,39)40)17-53(46-18)11-7-22-25(16-52(2)47-22)65(60,61)51-33(57)20-4-6-27(45-31(20)37)55-13-9-29(49-55)63-23-15-21(23)35(41,42)43/h3-6,8-9,12-13,16-17,21,23H,7,10-11,14-15H2,1-2H3,(H,50,56)(H,51,57)/t21-,23+/m1/s1
InChIKeyLSQIEXVJLNDGGR-GGAORHGYSA-N
XLogP4.53
TPSA242.00 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.73
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-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide (CID 134606383) is 2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-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(OCCC(F)(F)F)n2)nc1Cl.
What is the InChIKey of 2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is LSQIEXVJLNDGGR-GGAORHGYSA-N. The full InChI is InChI=1S/C35H30Cl2F6N12O8S2/c1-18-24(64(58,59)50-32(56)19-3-5-26(44-30(19)36)54-12-8-28(48-54)62-14-10-34(38,39)40)17-53(46-18)11-7-22-25(16-52(2)47-22)65(60,61)51-33(57)20-4-6-27(45-31(20)37)55-13-9-29(49-55)63-23-15-21(23)35(41,42)43/h3-6,8-9,12-13,16-17,21,23H,7,10-11,14-15H2,1-2H3,(H,50,56)(H,51,57)/t21-,23+/m1/s1.
What are the key properties of 2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 995.73 g/mol, XLogP of 4.53, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[2-[4-[[2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazol-3-yl]ethyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134606383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).