1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

C56H65F3N10O4 — CID 171786232

About 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171786232) has the molecular formula C56H65F3N10O4 and a molecular weight of 999.20 g/mol. Its IUPAC name is 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171786232
• Molecular Formula: C56H65F3N10O4
• Molecular Weight: 999.20 g/mol
• Exact Mass: 998.51
• IUPAC Name: 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: CCc1c(F)ccc2cc(C)cc(-c3ncc4c(N5CCC[C@H](CCO)C5)nc(OCC5(CN6CCC(N7CCC8(CC7)CC(c7cc9[nH]nc(N%10CCC(=O)NC%10=O)c9cc7F)C8)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C56H65F3N10O4/c1-3-38-43(57)7-6-35-23-33(2)24-41(47(35)38)49-48(59)50-42(29-60-49)51(68-16-4-5-34(30-68)11-22-70)63-53(62-50)73-32-56(12-13-56)31-66-17-8-37(9-18-66)67-20-14-55(15-21-67)27-36(28-55)39-26-45-40(25-44(39)58)52(65-64-45)69-19-10-46(71)61-54(69)72/h6-7,23-26,29,34,36-37,70H,3-5,8-22,27-28,30-32H2,1-2H3,(H,64,65)(H,61,71,72)/t34-/m1/s1
• InChIKey: DNJUEHJDPFFXBF-UUWRZZSWSA-N
• XLogP: 9.34
• TPSA: 155.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.20
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 171786232) is 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is CCc1c(F)ccc2cc(C)cc(-c3ncc4c(N5CCC[C@H](CCO)C5)nc(OCC5(CN6CCC(N7CCC8(CC7)CC(c7cc9[nH]nc(N%10CCC(=O)NC%10=O)c9cc7F)C8)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is DNJUEHJDPFFXBF-UUWRZZSWSA-N. The full InChI is InChI=1S/C56H65F3N10O4/c1-3-38-43(57)7-6-35-23-33(2)24-41(47(35)38)49-48(59)50-42(29-60-49)51(68-16-4-5-34(30-68)11-22-70)63-53(62-50)73-32-56(12-13-56)31-66-17-8-37(9-18-66)67-20-14-55(15-21-67)27-36(28-55)39-26-45-40(25-44(39)58)52(65-64-45)69-19-10-46(71)61-54(69)72/h6-7,23-26,29,34,36-37,70H,3-5,8-22,27-28,30-32H2,1-2H3,(H,64,65)(H,61,71,72)/t34-/m1/s1.

What are the key properties of 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 999.20 g/mol, XLogP of 9.34, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[7-[1-[[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171786232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).