N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

C58H42N12OS2 — CID 137102868

IUPACN-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6cccs6)cccc5[nH]4)n[nH]c3c(-c3csc(-c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)cc45)c3)n2)c1)c1ccccc1
InChIInChI=1S/C58H42N12OS2/c71-58(34-9-2-1-3-10-34)62-38-20-36(28-60-29-38)48-25-44-56(50-22-41-39(52-15-8-18-72-52)11-6-13-45(41)64-50)68-69-57(44)54(65-48)37-21-53(73-32-37)40-12-7-14-46-42(40)23-49(63-46)55-43-24-47(61-30-51(43)66-67-55)35-19-33(26-59-27-35)31-70-16-4-5-17-70/h1-3,6-15,18-30,32,63-64H,4-5,16-17,31H2,(H,62,71)(H,66,67)(H,68,69)
InChIKeyJRJOIZCKKYZCCN-UHFFFAOYSA-N
MW987.19 g/mol
LogP13.62
Rot. Bonds11

About N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 137102868) has the molecular formula C58H42N12OS2 and a molecular weight of 987.19 g/mol. Its IUPAC name is N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID137102868
Molecular FormulaC58H42N12OS2
Molecular Weight987.19 g/mol
Exact Mass986.30
IUPAC NameN-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6cccs6)cccc5[nH]4)n[nH]c3c(-c3csc(-c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)cc45)c3)n2)c1)c1ccccc1
InChIInChI=1S/C58H42N12OS2/c71-58(34-9-2-1-3-10-34)62-38-20-36(28-60-29-38)48-25-44-56(50-22-41-39(52-15-8-18-72-52)11-6-13-45(41)64-50)68-69-57(44)54(65-48)37-21-53(73-32-37)40-12-7-14-46-42(40)23-49(63-46)55-43-24-47(61-30-51(43)66-67-55)35-19-33(26-59-27-35)31-70-16-4-5-17-70/h1-3,6-15,18-30,32,63-64H,4-5,16-17,31H2,(H,62,71)(H,66,67)(H,68,69)
InChIKeyJRJOIZCKKYZCCN-UHFFFAOYSA-N
XLogP13.62
TPSA172.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.19
LogP ≤ 513.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 137102868) is N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6cccs6)cccc5[nH]4)n[nH]c3c(-c3csc(-c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)cc45)c3)n2)c1)c1ccccc1.
What is the InChIKey of N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is JRJOIZCKKYZCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N12OS2/c71-58(34-9-2-1-3-10-34)62-38-20-36(28-60-29-38)48-25-44-56(50-22-41-39(52-15-8-18-72-52)11-6-13-45(41)64-50)68-69-57(44)54(65-48)37-21-53(73-32-37)40-12-7-14-46-42(40)23-49(63-46)55-43-24-47(61-30-51(43)66-67-55)35-19-33(26-59-27-35)31-70-16-4-5-17-70/h1-3,6-15,18-30,32,63-64H,4-5,16-17,31H2,(H,62,71)(H,66,67)(H,68,69).
What are the key properties of N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 987.19 g/mol, XLogP of 13.62, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137102868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).