N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C40H36ClF10N7O5S2 — CID 134276395

IUPACN-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c(C3CC3CF)c2CF)n1)S(C)(=O)=O
InChIInChI=1S/C40H36ClF10N7O5S2/c1-38(2,64(3,60)61)10-9-24-5-6-25(26-7-8-28(41)33-35(26)58(19-39(46,47)48)55-37(33)56-65(4,62)63)34(52-24)29(13-20-11-22(44)15-23(45)12-20)53-31(59)18-57-30(17-43)32(27-14-21(27)16-42)36(54-57)40(49,50)51/h5-8,11-12,15,21,27,29H,13-14,16-19H2,1-4H3,(H,53,59)(H,55,56)
InChIKeyNWTVDOOJIXWTIW-UHFFFAOYSA-N
MW984.34 g/mol
LogP8.00
Rot. Bonds14

About N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 134276395) has the molecular formula C40H36ClF10N7O5S2 and a molecular weight of 984.34 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID134276395
Molecular FormulaC40H36ClF10N7O5S2
Molecular Weight984.34 g/mol
Exact Mass983.17
IUPAC NameN-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c(C3CC3CF)c2CF)n1)S(C)(=O)=O
InChIInChI=1S/C40H36ClF10N7O5S2/c1-38(2,64(3,60)61)10-9-24-5-6-25(26-7-8-28(41)33-35(26)58(19-39(46,47)48)55-37(33)56-65(4,62)63)34(52-24)29(13-20-11-22(44)15-23(45)12-20)53-31(59)18-57-30(17-43)32(27-14-21(27)16-42)36(54-57)40(49,50)51/h5-8,11-12,15,21,27,29H,13-14,16-19H2,1-4H3,(H,53,59)(H,55,56)
InChIKeyNWTVDOOJIXWTIW-UHFFFAOYSA-N
XLogP8.00
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.34
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 134276395) is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c(C3CC3CF)c2CF)n1)S(C)(=O)=O.
What is the InChIKey of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is NWTVDOOJIXWTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClF10N7O5S2/c1-38(2,64(3,60)61)10-9-24-5-6-25(26-7-8-28(41)33-35(26)58(19-39(46,47)48)55-37(33)56-65(4,62)63)34(52-24)29(13-20-11-22(44)15-23(45)12-20)53-31(59)18-57-30(17-43)32(27-14-21(27)16-42)36(54-57)40(49,50)51/h5-8,11-12,15,21,27,29H,13-14,16-19H2,1-4H3,(H,53,59)(H,55,56).
What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 984.34 g/mol, XLogP of 8.00, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-4-[2-(fluoromethyl)cyclopropyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 134276395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).