3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide

C52H39N11OS2 — CID 137119455

IUPAC3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCc1ccncc1-c1ccc2[nH]nc(-c3nc4c(-c5cscc5-c5cc(-c6cncc(NC(=O)CC(C)C)c6)cc6c(-c7nc8c(-c9ccsc9)cccc8[nH]7)n[nH]c56)cccc4[nH]3)c2c1
InChIInChI=1S/C52H39N11OS2/c1-27(2)16-45(64)55-33-17-32(21-54-22-33)31-19-36(46-38(20-31)50(63-61-46)52-56-43-8-4-6-34(47(43)58-52)30-13-15-65-24-30)41-26-66-25-40(41)35-7-5-9-44-48(35)59-51(57-44)49-37-18-29(10-11-42(37)60-62-49)39-23-53-14-12-28(39)3/h4-15,17-27H,16H2,1-3H3,(H,55,64)(H,56,58)(H,57,59)(H,60,62)(H,61,63)
InChIKeyQJLXTRRNVBWOIJ-UHFFFAOYSA-N
MW898.09 g/mol
LogP13.07
Rot. Bonds10

About 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 137119455) has the molecular formula C52H39N11OS2 and a molecular weight of 898.09 g/mol. Its IUPAC name is 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
PubChem CID137119455
Molecular FormulaC52H39N11OS2
Molecular Weight898.09 g/mol
Exact Mass897.28
IUPAC Name3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCc1ccncc1-c1ccc2[nH]nc(-c3nc4c(-c5cscc5-c5cc(-c6cncc(NC(=O)CC(C)C)c6)cc6c(-c7nc8c(-c9ccsc9)cccc8[nH]7)n[nH]c56)cccc4[nH]3)c2c1
InChIInChI=1S/C52H39N11OS2/c1-27(2)16-45(64)55-33-17-32(21-54-22-33)31-19-36(46-38(20-31)50(63-61-46)52-56-43-8-4-6-34(47(43)58-52)30-13-15-65-24-30)41-26-66-25-40(41)35-7-5-9-44-48(35)59-51(57-44)49-37-18-29(10-11-42(37)60-62-49)39-23-53-14-12-28(39)3/h4-15,17-27H,16H2,1-3H3,(H,55,64)(H,56,58)(H,57,59)(H,60,62)(H,61,63)
InChIKeyQJLXTRRNVBWOIJ-UHFFFAOYSA-N
XLogP13.07
TPSA169.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.09
LogP ≤ 513.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 137119455) is 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide is Cc1ccncc1-c1ccc2[nH]nc(-c3nc4c(-c5cscc5-c5cc(-c6cncc(NC(=O)CC(C)C)c6)cc6c(-c7nc8c(-c9ccsc9)cccc8[nH]7)n[nH]c56)cccc4[nH]3)c2c1.
What is the InChIKey of 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The InChIKey is QJLXTRRNVBWOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N11OS2/c1-27(2)16-45(64)55-33-17-32(21-54-22-33)31-19-36(46-38(20-31)50(63-61-46)52-56-43-8-4-6-34(47(43)58-52)30-13-15-65-24-30)41-26-66-25-40(41)35-7-5-9-44-48(35)59-51(57-44)49-37-18-29(10-11-42(37)60-62-49)39-23-53-14-12-28(39)3/h4-15,17-27H,16H2,1-3H3,(H,55,64)(H,56,58)(H,57,59)(H,60,62)(H,61,63).
What are the key properties of 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 898.09 g/mol, XLogP of 13.07, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137119455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).