N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide

C39H30FN7O2S2 — CID 155371051

IUPACN-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide
SMILESCc1cccc(-c2nc(N)ccc2-c2cc(-c3cc(-c4ncc(NS(C)(=O)=O)cc4-c4ccc5[nH]ncc5c4)cc(C)c3F)c3ncsc3c2)c1
InChIInChI=1S/C39H30FN7O2S2/c1-21-5-4-6-24(11-21)38-29(8-10-35(41)45-38)25-14-32(39-34(16-25)50-20-43-39)31-15-26(12-22(2)36(31)40)37-30(17-28(19-42-37)47-51(3,48)49)23-7-9-33-27(13-23)18-44-46-33/h4-20,47H,1-3H3,(H2,41,45)(H,44,46)
InChIKeyAUWNYSFKPRFWFR-UHFFFAOYSA-N
MW711.85 g/mol
LogP9.01
Rot. Bonds7

About N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide

N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide (PubChem CID 155371051) has the molecular formula C39H30FN7O2S2 and a molecular weight of 711.85 g/mol. Its IUPAC name is N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide
PubChem CID155371051
Molecular FormulaC39H30FN7O2S2
Molecular Weight711.85 g/mol
Exact Mass711.19
IUPAC NameN-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide
SMILESCc1cccc(-c2nc(N)ccc2-c2cc(-c3cc(-c4ncc(NS(C)(=O)=O)cc4-c4ccc5[nH]ncc5c4)cc(C)c3F)c3ncsc3c2)c1
InChIInChI=1S/C39H30FN7O2S2/c1-21-5-4-6-24(11-21)38-29(8-10-35(41)45-38)25-14-32(39-34(16-25)50-20-43-39)31-15-26(12-22(2)36(31)40)37-30(17-28(19-42-37)47-51(3,48)49)23-7-9-33-27(13-23)18-44-46-33/h4-20,47H,1-3H3,(H2,41,45)(H,44,46)
InChIKeyAUWNYSFKPRFWFR-UHFFFAOYSA-N
XLogP9.01
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.85
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide (CID 155371051) is N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide is Cc1cccc(-c2nc(N)ccc2-c2cc(-c3cc(-c4ncc(NS(C)(=O)=O)cc4-c4ccc5[nH]ncc5c4)cc(C)c3F)c3ncsc3c2)c1.
What is the InChIKey of N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide?
The InChIKey is AUWNYSFKPRFWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30FN7O2S2/c1-21-5-4-6-24(11-21)38-29(8-10-35(41)45-38)25-14-32(39-34(16-25)50-20-43-39)31-15-26(12-22(2)36(31)40)37-30(17-28(19-42-37)47-51(3,48)49)23-7-9-33-27(13-23)18-44-46-33/h4-20,47H,1-3H3,(H2,41,45)(H,44,46).
What are the key properties of N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide?
N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide has a molecular weight of 711.85 g/mol, XLogP of 9.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[6-[6-amino-2-(3-methylphenyl)-3-pyridinyl]-1,3-benzothiazol-4-yl]-4-fluoro-5-methylphenyl]-5-(1H-indazol-5-yl)-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155371051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).