N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide

C55H36F2N16OS2 — CID 145037707

About N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide

N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide (PubChem CID 145037707) has the molecular formula C55H36F2N16OS2 and a molecular weight of 1039.13 g/mol. Its IUPAC name is N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide
• PubChem CID: 145037707
• Molecular Formula: C55H36F2N16OS2
• Molecular Weight: 1039.13 g/mol
• Exact Mass: 1038.27
• IUPAC Name: N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)ncnc3c(-c3cc(-c4cncc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)nc45)sc3F)n2)c1)c1ccccc1
• InChI: InChI=1S/C55H36F2N16OS2/c56-45-9-8-43(75-45)36-21-60-23-41-46(36)69-53(67-41)50-34-15-39(31-13-32(20-59-19-31)65-55(74)29-6-2-1-3-7-29)66-49(48(34)63-27-64-50)35-16-44(76-52(35)57)37-22-61-24-42-47(37)70-54(68-42)51-33-14-38(62-25-40(33)71-72-51)30-12-28(17-58-18-30)26-73-10-4-5-11-73/h1-3,6-9,12-25,27H,4-5,10-11,26H2,(H,65,74)(H,67,69)(H,68,70)(H,71,72)
• InChIKey: VPICCHKBMBLVIR-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 221.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.13
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide (CID 145037707) is N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)ncnc3c(-c3cc(-c4cncc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)nc45)sc3F)n2)c1)c1ccccc1.

What is the InChIKey of N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide?

The InChIKey is VPICCHKBMBLVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36F2N16OS2/c56-45-9-8-43(75-45)36-21-60-23-41-46(36)69-53(67-41)50-34-15-39(31-13-32(20-59-19-31)65-55(74)29-6-2-1-3-7-29)66-49(48(34)63-27-64-50)35-16-44(76-52(35)57)37-22-61-24-42-47(37)70-54(68-42)51-33-14-38(62-25-40(33)71-72-51)30-12-28(17-58-18-30)26-73-10-4-5-11-73/h1-3,6-9,12-25,27H,4-5,10-11,26H2,(H,65,74)(H,67,69)(H,68,70)(H,71,72).

What are the key properties of N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide?

N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide has a molecular weight of 1039.13 g/mol, XLogP of 11.55, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[8-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]pyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145037707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).