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

C58H42N12OS2 — CID 137103176

IUPACN-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6ccsc6)cccc5[nH]4)n[nH]c3c(-c3cc(-c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)cc45)cs3)n2)c1)c1ccccc1
InChIInChI=1S/C58H42N12OS2/c71-58(34-8-2-1-3-9-34)62-39-19-37(27-60-28-39)49-24-45-55(51-21-42-40(35-14-17-72-31-35)10-6-12-46(42)64-51)68-69-56(45)57(65-49)53-20-38(32-73-53)41-11-7-13-47-43(41)22-50(63-47)54-44-23-48(61-29-52(44)66-67-54)36-18-33(25-59-26-36)30-70-15-4-5-16-70/h1-3,6-14,17-29,31-32,63-64H,4-5,15-16,30H2,(H,62,71)(H,66,67)(H,68,69)
InChIKeyHTIQIDZYMRMSBA-UHFFFAOYSA-N
MW987.19 g/mol
LogP13.62
Rot. Bonds11

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

N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 137103176) has the molecular formula C58H42N12OS2 and a molecular weight of 987.19 g/mol. Its IUPAC name is N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID137103176
Molecular FormulaC58H42N12OS2
Molecular Weight987.19 g/mol
Exact Mass986.30
IUPAC NameN-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6ccsc6)cccc5[nH]4)n[nH]c3c(-c3cc(-c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)cc45)cs3)n2)c1)c1ccccc1
InChIInChI=1S/C58H42N12OS2/c71-58(34-8-2-1-3-9-34)62-39-19-37(27-60-28-39)49-24-45-55(51-21-42-40(35-14-17-72-31-35)10-6-12-46(42)64-51)68-69-56(45)57(65-49)53-20-38(32-73-53)41-11-7-13-47-43(41)22-50(63-47)54-44-23-48(61-29-52(44)66-67-54)36-18-33(25-59-26-36)30-70-15-4-5-16-70/h1-3,6-14,17-29,31-32,63-64H,4-5,15-16,30H2,(H,62,71)(H,66,67)(H,68,69)
InChIKeyHTIQIDZYMRMSBA-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-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-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-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 137103176) is N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-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-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6ccsc6)cccc5[nH]4)n[nH]c3c(-c3cc(-c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)cc45)cs3)n2)c1)c1ccccc1.
What is the InChIKey of N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is HTIQIDZYMRMSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N12OS2/c71-58(34-8-2-1-3-9-34)62-39-19-37(27-60-28-39)49-24-45-55(51-21-42-40(35-14-17-72-31-35)10-6-12-46(42)64-51)68-69-56(45)57(65-49)53-20-38(32-73-53)41-11-7-13-47-43(41)22-50(63-47)54-44-23-48(61-29-52(44)66-67-54)36-18-33(25-59-26-36)30-70-15-4-5-16-70/h1-3,6-14,17-29,31-32,63-64H,4-5,15-16,30H2,(H,62,71)(H,66,67)(H,68,69).
What are the key properties of N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-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-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137103176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).