2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide

C28H30F2N6O3S — CID 172710331

IUPAC2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide
SMILESCN(CCN1CCCCC1)c1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cc(F)cc(F)c4)ccc32)c1N
InChIInChI=1S/C28H30F2N6O3S/c1-34(12-13-35-10-3-2-4-11-35)26-7-5-6-24(27(26)31)28(37)33-36-25-9-8-22(14-19(25)18-32-36)40(38,39)23-16-20(29)15-21(30)17-23/h5-9,14-18H,2-4,10-13,31H2,1H3,(H,33,37)
InChIKeyFDVNWVVZUYNAQW-UHFFFAOYSA-N
MW568.65 g/mol
LogP4.04
Rot. Bonds8

About 2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide

2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide (PubChem CID 172710331) has the molecular formula C28H30F2N6O3S and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide.

Molecular Properties

Compound Name2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide
PubChem CID172710331
Molecular FormulaC28H30F2N6O3S
Molecular Weight568.65 g/mol
Exact Mass568.21
IUPAC Name2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide
SMILESCN(CCN1CCCCC1)c1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cc(F)cc(F)c4)ccc32)c1N
InChIInChI=1S/C28H30F2N6O3S/c1-34(12-13-35-10-3-2-4-11-35)26-7-5-6-24(27(26)31)28(37)33-36-25-9-8-22(14-19(25)18-32-36)40(38,39)23-16-20(29)15-21(30)17-23/h5-9,14-18H,2-4,10-13,31H2,1H3,(H,33,37)
InChIKeyFDVNWVVZUYNAQW-UHFFFAOYSA-N
XLogP4.04
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide?
The IUPAC name of 2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide (CID 172710331) is 2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide.
What is the SMILES notation for 2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide?
The canonical SMILES for 2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide is CN(CCN1CCCCC1)c1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cc(F)cc(F)c4)ccc32)c1N.
What is the InChIKey of 2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide?
The InChIKey is FDVNWVVZUYNAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3S/c1-34(12-13-35-10-3-2-4-11-35)26-7-5-6-24(27(26)31)28(37)33-36-25-9-8-22(14-19(25)18-32-36)40(38,39)23-16-20(29)15-21(30)17-23/h5-9,14-18H,2-4,10-13,31H2,1H3,(H,33,37).
What are the key properties of 2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide?
2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide has a molecular weight of 568.65 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide is sourced from PubChem (CID 172710331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).