N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

C41H36ClF10N7O5S2 — CID 139429542

IUPACN-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1)S(=O)(=O)C1CC1
InChIInChI=1S/C41H36ClF10N7O5S2/c1-39(2,66(63,64)24-5-6-24)11-10-23-4-7-25(26-8-9-27(42)31-35(26)58(18-29(45)46)56-38(31)57-65(3,61)62)33(53-23)28(16-20-14-21(43)17-22(44)15-20)54-30(60)19-59-36-32(34(55-59)37(47)48)40(49,50)12-13-41(36,51)52/h4,7-9,14-15,17,24,28-29,37H,5-6,12-13,16,18-19H2,1-3H3,(H,54,60)(H,56,57)/t28-/m0/s1
InChIKeyBTTDZEWLPIOICB-NDEPHWFRSA-N
MW996.35 g/mol
LogP8.59
Rot. Bonds14

About N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 139429542) has the molecular formula C41H36ClF10N7O5S2 and a molecular weight of 996.35 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
PubChem CID139429542
Molecular FormulaC41H36ClF10N7O5S2
Molecular Weight996.35 g/mol
Exact Mass995.17
IUPAC NameN-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1)S(=O)(=O)C1CC1
InChIInChI=1S/C41H36ClF10N7O5S2/c1-39(2,66(63,64)24-5-6-24)11-10-23-4-7-25(26-8-9-27(42)31-35(26)58(18-29(45)46)56-38(31)57-65(3,61)62)33(53-23)28(16-20-14-21(43)17-22(44)15-20)54-30(60)19-59-36-32(34(55-59)37(47)48)40(49,50)12-13-41(36,51)52/h4,7-9,14-15,17,24,28-29,37H,5-6,12-13,16,18-19H2,1-3H3,(H,54,60)(H,56,57)/t28-/m0/s1
InChIKeyBTTDZEWLPIOICB-NDEPHWFRSA-N
XLogP8.59
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.35
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 139429542) is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1)S(=O)(=O)C1CC1.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The InChIKey is BTTDZEWLPIOICB-NDEPHWFRSA-N. The full InChI is InChI=1S/C41H36ClF10N7O5S2/c1-39(2,66(63,64)24-5-6-24)11-10-23-4-7-25(26-8-9-27(42)31-35(26)58(18-29(45)46)56-38(31)57-65(3,61)62)33(53-23)28(16-20-14-21(43)17-22(44)15-20)54-30(60)19-59-36-32(34(55-59)37(47)48)40(49,50)12-13-41(36,51)52/h4,7-9,14-15,17,24,28-29,37H,5-6,12-13,16,18-19H2,1-3H3,(H,54,60)(H,56,57)/t28-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide has a molecular weight of 996.35 g/mol, XLogP of 8.59, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is sourced from PubChem (CID 139429542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).