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

C57H41FN14OS2 — CID 145247600

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

N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 145247600) has the molecular formula C57H41FN14OS2 and a molecular weight of 1021.18 g/mol. Its IUPAC name is N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 145247600
• Molecular Formula: C57H41FN14OS2
• Molecular Weight: 1021.18 g/mol
• Exact Mass: 1020.30
• IUPAC Name: N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5c(-c6cc(-c7nccc8[nH]c(-c9n[nH]c%10cnc(-c%11cncc(CN%12CCCC%12)c%11)cc9%10)cc78)sc6F)nc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)s1
• InChI: InChI=1S/C57H41FN14OS2/c1-30-9-10-48(74-30)52-36-20-46(66-41(36)11-13-61-52)51-39-22-44(34-18-35(27-60-26-34)64-57(73)32-7-3-2-4-8-32)67-54(55(39)71-70-51)40-23-49(75-56(40)58)53-37-21-45(65-42(37)12-14-62-53)50-38-19-43(63-28-47(38)68-69-50)33-17-31(24-59-25-33)29-72-15-5-6-16-72/h2-4,7-14,17-28,65-66H,5-6,15-16,29H2,1H3,(H,64,73)(H,68,69)(H,70,71)
• InChIKey: KMMGITZTKYWGGD-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 198.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.18
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 145247600) is N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5c(-c6cc(-c7nccc8[nH]c(-c9n[nH]c%10cnc(-c%11cncc(CN%12CCCC%12)c%11)cc9%10)cc78)sc6F)nc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)s1.

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

The InChIKey is KMMGITZTKYWGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41FN14OS2/c1-30-9-10-48(74-30)52-36-20-46(66-41(36)11-13-61-52)51-39-22-44(34-18-35(27-60-26-34)64-57(73)32-7-3-2-4-8-32)67-54(55(39)71-70-51)40-23-49(75-56(40)58)53-37-21-45(65-42(37)12-14-62-53)50-38-19-43(63-28-47(38)68-69-50)33-17-31(24-59-25-33)29-72-15-5-6-16-72/h2-4,7-14,17-28,65-66H,5-6,15-16,29H2,1H3,(H,64,73)(H,68,69)(H,70,71).

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

N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1021.18 g/mol, XLogP of 12.86, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145247600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).