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

C58H45N13OS2 — CID 145246410

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

N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 145246410) has the molecular formula C58H45N13OS2 and a molecular weight of 1004.22 g/mol. Its IUPAC name is N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 145246410
• Molecular Formula: C58H45N13OS2
• Molecular Weight: 1004.22 g/mol
• Exact Mass: 1003.33
• IUPAC Name: N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: Cc1ccc(-c2cccs2)c2cc(-c3n[nH]c4c(C5=CSC(c6ccnc7[nH]c(-c8n[nH]c9cnc(-c%10cncc(CN%11CCCC%11)c%10)cc89)cc67)C5)nc(-c5cncc(NC(=O)c6ccccc6)c5)cc34)[nH]c12
• InChI: InChI=1S/C58H45N13OS2/c1-32-11-12-39(50-10-7-17-73-50)41-21-47(65-52(32)41)55-44-24-46(36-19-38(28-60-27-36)63-58(72)34-8-3-2-4-9-34)64-53(56(44)70-69-55)37-20-51(74-31-37)40-13-14-61-57-42(40)22-48(66-57)54-43-23-45(62-29-49(43)67-68-54)35-18-33(25-59-26-35)30-71-15-5-6-16-71/h2-4,7-14,17-19,21-29,31,51,65H,5-6,15-16,20,30H2,1H3,(H,61,66)(H,63,72)(H,67,68)(H,69,70)
• InChIKey: ZDQZDZHGWGNMRX-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 185.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.22
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 145246410) is N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is Cc1ccc(-c2cccs2)c2cc(-c3n[nH]c4c(C5=CSC(c6ccnc7[nH]c(-c8n[nH]c9cnc(-c%10cncc(CN%11CCCC%11)c%10)cc89)cc67)C5)nc(-c5cncc(NC(=O)c6ccccc6)c5)cc34)[nH]c12.

What is the InChIKey of N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

The InChIKey is ZDQZDZHGWGNMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N13OS2/c1-32-11-12-39(50-10-7-17-73-50)41-21-47(65-52(32)41)55-44-24-46(36-19-38(28-60-27-36)63-58(72)34-8-3-2-4-9-34)64-53(56(44)70-69-55)37-20-51(74-31-37)40-13-14-61-57-42(40)22-48(66-57)54-43-23-45(62-29-49(43)67-68-54)35-18-33(25-59-26-35)30-71-15-5-6-16-71/h2-4,7-14,17-19,21-29,31,51,65H,5-6,15-16,20,30H2,1H3,(H,61,66)(H,63,72)(H,67,68)(H,69,70).

What are the key properties of N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1004.22 g/mol, XLogP of 13.15, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(7-methyl-4-thiophen-2-yl-1H-indol-2-yl)-7-[2-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydrothiophen-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145246410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).