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N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide

C28H25ClF5N5O2S — CID 170710301

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
SMILESCC(C)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c(C(N)Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C28H25ClF5N5O2S/c1-15(2)4-5-19-6-7-20(25(36-19)23(35)12-16-10-17(30)13-18(31)11-16)21-8-9-22(29)24-26(21)39(14-28(32,33)34)37-27(24)38-42(3,40)41/h6-11,13,15,23H,12,14,35H2,1-3H3,(H,37,38)
InChIKeyPSBPTEVSJBJHBP-UHFFFAOYSA-N
MW626.05 g/mol
LogP6.21
Rot. Bonds7

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

N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide (PubChem CID 170710301) has the molecular formula C28H25ClF5N5O2S and a molecular weight of 626.05 g/mol. Its IUPAC name is N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
PubChem CID170710301
Molecular FormulaC28H25ClF5N5O2S
Molecular Weight626.05 g/mol
Exact Mass625.13
IUPAC NameN-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
SMILESCC(C)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c(C(N)Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C28H25ClF5N5O2S/c1-15(2)4-5-19-6-7-20(25(36-19)23(35)12-16-10-17(30)13-18(31)11-16)21-8-9-22(29)24-26(21)39(14-28(32,33)34)37-27(24)38-42(3,40)41/h6-11,13,15,23H,12,14,35H2,1-3H3,(H,37,38)
InChIKeyPSBPTEVSJBJHBP-UHFFFAOYSA-N
XLogP6.21
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.05
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?
The IUPAC name of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide (CID 170710301) is N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide is CC(C)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c(C(N)Cc2cc(F)cc(F)c2)n1.
What is the InChIKey of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?
The InChIKey is PSBPTEVSJBJHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF5N5O2S/c1-15(2)4-5-19-6-7-20(25(36-19)23(35)12-16-10-17(30)13-18(31)11-16)21-8-9-22(29)24-26(21)39(14-28(32,33)34)37-27(24)38-42(3,40)41/h6-11,13,15,23H,12,14,35H2,1-3H3,(H,37,38).
What are the key properties of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?
N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide has a molecular weight of 626.05 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide is sourced from PubChem (CID 170710301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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