7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one

C46H56F3N5O2 — CID 167616058

About 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one

7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (PubChem CID 167616058) has the molecular formula C46H56F3N5O2 and a molecular weight of 767.98 g/mol. Its IUPAC name is 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
• PubChem CID: 167616058
• Molecular Formula: C46H56F3N5O2
• Molecular Weight: 767.98 g/mol
• Exact Mass: 767.44
• IUPAC Name: 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
• SMILES: CCc1cc2ncc(CN3CCN(CC4CCC(COc5cc(F)c([C@@H]6C7=C(C[C@@H](C)N6CC(C)(C)F)c6ccccc6C7)c(F)c5)CC4)CC3)cc2[nH]c1=O
• InChI: InChI=1S/C46H56F3N5O2/c1-5-33-21-41-42(51-45(33)55)19-32(24-50-41)26-53-16-14-52(15-17-53)25-30-10-12-31(13-11-30)27-56-35-22-39(47)43(40(48)23-35)44-38-20-34-8-6-7-9-36(34)37(38)18-29(2)54(44)28-46(3,4)49/h6-9,19,21-24,29-31,44H,5,10-18,20,25-28H2,1-4H3,(H,51,55)/t29-,30?,31?,44+/m1/s1
• InChIKey: DIFAUAYTMJFFAM-DYFKZDLDSA-N
• XLogP: 8.66
• TPSA: 64.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.98
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?

The IUPAC name of 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (CID 167616058) is 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one.

What is the SMILES notation for 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?

The canonical SMILES for 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one is CCc1cc2ncc(CN3CCN(CC4CCC(COc5cc(F)c([C@@H]6C7=C(C[C@@H](C)N6CC(C)(C)F)c6ccccc6C7)c(F)c5)CC4)CC3)cc2[nH]c1=O.

What is the InChIKey of 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?

The InChIKey is DIFAUAYTMJFFAM-DYFKZDLDSA-N. The full InChI is InChI=1S/C46H56F3N5O2/c1-5-33-21-41-42(51-45(33)55)19-32(24-50-41)26-53-16-14-52(15-17-53)25-30-10-12-31(13-11-30)27-56-35-22-39(47)43(40(48)23-35)44-38-20-34-8-6-7-9-36(34)37(38)18-29(2)54(44)28-46(3,4)49/h6-9,19,21-24,29-31,44H,5,10-18,20,25-28H2,1-4H3,(H,51,55)/t29-,30?,31?,44+/m1/s1.

What are the key properties of 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?

7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one has a molecular weight of 767.98 g/mol, XLogP of 8.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 167616058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).