N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide

C61H51N15OS2 — CID 145248870

IUPACN-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCc1ccc(-c2cncc3[nH]c(-c4nn(C)c5c(-c6cc(-c7cncc8[nH]c(/C9=C/CCCNc%10ccc(-c%11cncc(CN%12CCCC%12)c%11)nc%109)nc78)sc6C)cc(-c6cncc(NC(=O)c7ccccc7)c6)nc45)nc23)s1
InChIInChI=1S/C61H51N15OS2/c1-34-14-17-51(78-34)44-29-64-32-50-54(44)73-60(71-50)57-56-58(75(3)74-57)43(23-48(69-56)39-22-40(28-63-27-39)67-61(77)37-11-5-4-6-12-37)42-24-52(79-35(42)2)45-30-65-31-49-55(45)72-59(70-49)41-13-7-8-18-66-47-16-15-46(68-53(41)47)38-21-36(25-62-26-38)33-76-19-9-10-20-76/h4-6,11-17,21-32,66H,7-10,18-20,33H2,1-3H3,(H,67,77)(H,70,72)(H,71,73)/b41-13+
InChIKeyJZGVBMQWNIZSCK-CCDATSQRSA-N
MW1074.32 g/mol
LogP12.92
Rot. Bonds11

About N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 145248870) has the molecular formula C61H51N15OS2 and a molecular weight of 1074.32 g/mol. Its IUPAC name is N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID145248870
Molecular FormulaC61H51N15OS2
Molecular Weight1074.32 g/mol
Exact Mass1073.38
IUPAC NameN-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCc1ccc(-c2cncc3[nH]c(-c4nn(C)c5c(-c6cc(-c7cncc8[nH]c(/C9=C/CCCNc%10ccc(-c%11cncc(CN%12CCCC%12)c%11)nc%109)nc78)sc6C)cc(-c6cncc(NC(=O)c7ccccc7)c6)nc45)nc23)s1
InChIInChI=1S/C61H51N15OS2/c1-34-14-17-51(78-34)44-29-64-32-50-54(44)73-60(71-50)57-56-58(75(3)74-57)43(23-48(69-56)39-22-40(28-63-27-39)67-61(77)37-11-5-4-6-12-37)42-24-52(79-35(42)2)45-30-65-31-49-55(45)72-59(70-49)41-13-7-8-18-66-47-16-15-46(68-53(41)47)38-21-36(25-62-26-38)33-76-19-9-10-20-76/h4-6,11-17,21-32,66H,7-10,18-20,33H2,1-3H3,(H,67,77)(H,70,72)(H,71,73)/b41-13+
InChIKeyJZGVBMQWNIZSCK-CCDATSQRSA-N
XLogP12.92
TPSA196.89 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.32
LogP ≤ 512.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide with MolForge

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Related Compounds

US11098041, Example 132
CID 121249676
2-piperidin-4-yl-N-[5-[3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137312556
US11098041, Example 93
CID 121249703
US11098041, Example 92
CID 121249716
US11098041, Example 130
CID 121249982
N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137109909
N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137143075
N-[5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 137143078
US10100058, Example 155
CID 134539809
US10100058, Example 237
CID 134540179
US10100058, Example 337
CID 134540218
US10100058, Example 241
CID 134540212

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 145248870) is N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide is Cc1ccc(-c2cncc3[nH]c(-c4nn(C)c5c(-c6cc(-c7cncc8[nH]c(/C9=C/CCCNc%10ccc(-c%11cncc(CN%12CCCC%12)c%11)nc%109)nc78)sc6C)cc(-c6cncc(NC(=O)c7ccccc7)c6)nc45)nc23)s1.
What is the InChIKey of N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is JZGVBMQWNIZSCK-CCDATSQRSA-N. The full InChI is InChI=1S/C61H51N15OS2/c1-34-14-17-51(78-34)44-29-64-32-50-54(44)73-60(71-50)57-56-58(75(3)74-57)43(23-48(69-56)39-22-40(28-63-27-39)67-61(77)37-11-5-4-6-12-37)42-24-52(79-35(42)2)45-30-65-31-49-55(45)72-59(70-49)41-13-7-8-18-66-47-16-15-46(68-53(41)47)38-21-36(25-62-26-38)33-76-19-9-10-20-76/h4-6,11-17,21-32,66H,7-10,18-20,33H2,1-3H3,(H,67,77)(H,70,72)(H,71,73)/b41-13+.
What are the key properties of N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1074.32 g/mol, XLogP of 12.92, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-methyl-7-[2-methyl-5-[2-[(9E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,2-b]azocin-10-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145248870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).