N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide

C30H27F2N5O3S — CID 90167700

IUPACN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide
SMILESCc1cc2cnn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(S(N)(=O)=O)c3)c2cc1C
InChIInChI=1S/C30H27F2N5O3S/c1-18-9-22-16-35-37(28(22)10-19(18)2)17-29(38)36-27(13-20-11-23(31)15-24(32)12-20)30-26(7-4-8-34-30)21-5-3-6-25(14-21)41(33,39)40/h3-12,14-16,27H,13,17H2,1-2H3,(H,36,38)(H2,33,39,40)/t27-/m0/s1
InChIKeyFBLSQRGWPYNDHG-MHZLTWQESA-N
MW575.64 g/mol
LogP4.74
Rot. Bonds8

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide (PubChem CID 90167700) has the molecular formula C30H27F2N5O3S and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide
PubChem CID90167700
Molecular FormulaC30H27F2N5O3S
Molecular Weight575.64 g/mol
Exact Mass575.18
IUPAC NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide
SMILESCc1cc2cnn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(S(N)(=O)=O)c3)c2cc1C
InChIInChI=1S/C30H27F2N5O3S/c1-18-9-22-16-35-37(28(22)10-19(18)2)17-29(38)36-27(13-20-11-23(31)15-24(32)12-20)30-26(7-4-8-34-30)21-5-3-6-25(14-21)41(33,39)40/h3-12,14-16,27H,13,17H2,1-2H3,(H,36,38)(H2,33,39,40)/t27-/m0/s1
InChIKeyFBLSQRGWPYNDHG-MHZLTWQESA-N
XLogP4.74
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide?
The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide (CID 90167700) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide is Cc1cc2cnn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(S(N)(=O)=O)c3)c2cc1C.
What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide?
The InChIKey is FBLSQRGWPYNDHG-MHZLTWQESA-N. The full InChI is InChI=1S/C30H27F2N5O3S/c1-18-9-22-16-35-37(28(22)10-19(18)2)17-29(38)36-27(13-20-11-23(31)15-24(32)12-20)30-26(7-4-8-34-30)21-5-3-6-25(14-21)41(33,39)40/h3-12,14-16,27H,13,17H2,1-2H3,(H,36,38)(H2,33,39,40)/t27-/m0/s1.
What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide?
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide has a molecular weight of 575.64 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5,6-dimethylindazol-1-yl)acetamide is sourced from PubChem (CID 90167700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).