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

C54H62F3N11O5 — CID 171786052

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

1-[6-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171786052) has the molecular formula C54H62F3N11O5 and a molecular weight of 1002.16 g/mol. Its IUPAC name is 1-[6-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171786052
• Molecular Formula: C54H62F3N11O5
• Molecular Weight: 1002.16 g/mol
• Exact Mass: 1001.49
• IUPAC Name: 1-[6-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](CCO)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCN(c8cc9[nH]nc(N%10CCC(=O)NC%10=O)c9cc8F)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C54H62F3N11O5/c1-2-36-40(55)6-5-33-22-35(70)23-38(45(33)36)47-46(57)48-39(28-58-47)49(67-13-3-4-32(29-67)8-21-69)61-51(60-48)73-31-54(9-10-54)30-64-15-11-53(12-16-64)26-34(27-53)65-17-19-66(20-18-65)43-25-42-37(24-41(43)56)50(63-62-42)68-14-7-44(71)59-52(68)72/h5-6,22-25,28,32,34,69-70H,2-4,7-21,26-27,29-31H2,1H3,(H,62,63)(H,59,71,72)/t32-/m1/s1
• InChIKey: SRGVAWRIVTUMIO-JGCGQSQUSA-N
• XLogP: 7.68
• TPSA: 179.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.16
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-[6-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 171786052) is 1-[6-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

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

The canonical SMILES for 1-[6-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](CCO)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCN(c8cc9[nH]nc(N%10CCC(=O)NC%10=O)c9cc8F)CC6)C7)CC5)nc4c3F)c12.

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

The InChIKey is SRGVAWRIVTUMIO-JGCGQSQUSA-N. The full InChI is InChI=1S/C54H62F3N11O5/c1-2-36-40(55)6-5-33-22-35(70)23-38(45(33)36)47-46(57)48-39(28-58-47)49(67-13-3-4-32(29-67)8-21-69)61-51(60-48)73-31-54(9-10-54)30-64-15-11-53(12-16-64)26-34(27-53)65-17-19-66(20-18-65)43-25-42-37(24-41(43)56)50(63-62-42)68-14-7-44(71)59-52(68)72/h5-6,22-25,28,32,34,69-70H,2-4,7-21,26-27,29-31H2,1H3,(H,62,63)(H,59,71,72)/t32-/m1/s1.

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

1-[6-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 1002.16 g/mol, XLogP of 7.68, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171786052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).