N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide

C30H29ClF5N5O6S3 — CID 134262962

IUPACN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide
SMILESCC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@@H](N)Cc2cc(F)cc(F)c2)n1)S(C)(=O)=O
InChIInChI=1S/C30H29ClF5N5O6S3/c1-29(2,48(3,42)43)11-10-20-6-7-21(26(38-20)24(37)14-17-12-18(32)15-19(33)13-17)22-8-9-23(31)25-27(22)40(16-30(34,35)36)39-28(25)41(49(4,44)45)50(5,46)47/h6-9,12-13,15,24H,14,16,37H2,1-5H3/t24-/m0/s1
InChIKeyMAOGKFFNXRWPRT-DEOSSOPVSA-N
MW782.23 g/mol
LogP4.74
Rot. Bonds9

About N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 134262962) has the molecular formula C30H29ClF5N5O6S3 and a molecular weight of 782.23 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID134262962
Molecular FormulaC30H29ClF5N5O6S3
Molecular Weight782.23 g/mol
Exact Mass781.09
IUPAC NameN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide
SMILESCC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@@H](N)Cc2cc(F)cc(F)c2)n1)S(C)(=O)=O
InChIInChI=1S/C30H29ClF5N5O6S3/c1-29(2,48(3,42)43)11-10-20-6-7-21(26(38-20)24(37)14-17-12-18(32)15-19(33)13-17)22-8-9-23(31)25-27(22)40(16-30(34,35)36)39-28(25)41(49(4,44)45)50(5,46)47/h6-9,12-13,15,24H,14,16,37H2,1-5H3/t24-/m0/s1
InChIKeyMAOGKFFNXRWPRT-DEOSSOPVSA-N
XLogP4.74
TPSA162.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.23
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide (CID 134262962) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@@H](N)Cc2cc(F)cc(F)c2)n1)S(C)(=O)=O.
What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is MAOGKFFNXRWPRT-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29ClF5N5O6S3/c1-29(2,48(3,42)43)11-10-20-6-7-21(26(38-20)24(37)14-17-12-18(32)15-19(33)13-17)22-8-9-23(31)25-27(22)40(16-30(34,35)36)39-28(25)41(49(4,44)45)50(5,46)47/h6-9,12-13,15,24H,14,16,37H2,1-5H3/t24-/m0/s1.
What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 782.23 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 134262962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).