3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine

C41H42F4N6O2 — CID 153397585

About 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine

3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 153397585) has the molecular formula C41H42F4N6O2 and a molecular weight of 726.82 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 153397585
• Molecular Formula: C41H42F4N6O2
• Molecular Weight: 726.82 g/mol
• Exact Mass: 726.33
• IUPAC Name: 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC1(COc2ccnc3[nH]cc(-c4cc(F)ccc4F)c23)CCN(CCc2cc(OCC3CCNCC3)c3c(-c4cc(F)cc(F)c4)c[nH]c3n2)CC1
• InChI: InChI=1S/C41H42F4N6O2/c1-41(24-53-35-6-12-47-39-38(35)33(22-48-39)31-19-27(42)2-3-34(31)45)8-14-51(15-9-41)13-7-30-20-36(52-23-25-4-10-46-11-5-25)37-32(21-49-40(37)50-30)26-16-28(43)18-29(44)17-26/h2-3,6,12,16-22,25,46H,4-5,7-11,13-15,23-24H2,1H3,(H,47,48)(H,49,50)
• InChIKey: ASTMIHRANBVDRX-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 91.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.82
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine (CID 153397585) is 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine is CC1(COc2ccnc3[nH]cc(-c4cc(F)ccc4F)c23)CCN(CCc2cc(OCC3CCNCC3)c3c(-c4cc(F)cc(F)c4)c[nH]c3n2)CC1.

What is the InChIKey of 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ASTMIHRANBVDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F4N6O2/c1-41(24-53-35-6-12-47-39-38(35)33(22-48-39)31-19-27(42)2-3-34(31)45)8-14-51(15-9-41)13-7-30-20-36(52-23-25-4-10-46-11-5-25)37-32(21-49-40(37)50-30)26-16-28(43)18-29(44)17-26/h2-3,6,12,16-22,25,46H,4-5,7-11,13-15,23-24H2,1H3,(H,47,48)(H,49,50).

What are the key properties of 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine?

3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 726.82 g/mol, XLogP of 8.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenyl)-6-[2-[4-[[3-(2,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-1-yl]ethyl]-4-(piperidin-4-ylmethoxy)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 153397585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).