N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide

C55H68F2N8O5 — CID 171786338

About N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide

N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide (PubChem CID 171786338) has the molecular formula C55H68F2N8O5 and a molecular weight of 959.20 g/mol. Its IUPAC name is N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide
• PubChem CID: 171786338
• Molecular Formula: C55H68F2N8O5
• Molecular Weight: 959.20 g/mol
• Exact Mass: 958.53
• IUPAC Name: N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(CCO)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc(C(CC)C(=O)NC(C)=O)cn8)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C55H68F2N8O5/c1-4-41(52(69)60-34(3)67)38-9-11-46(58-29-38)36-12-20-64(21-13-36)39-27-54(28-39)17-22-63(23-18-54)32-55(15-16-55)33-70-53-61-50-44(51(62-53)65-19-6-7-35(31-65)14-24-66)30-59-49(48(50)57)43-26-40(68)25-37-8-10-45(56)42(5-2)47(37)43/h8-11,25-26,29-30,35-36,39,41,66,68H,4-7,12-24,27-28,31-33H2,1-3H3,(H,60,67,69)
• InChIKey: IGKUIUMEYORBJC-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 157.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.20
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide?

The IUPAC name of N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide (CID 171786338) is N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide?

The canonical SMILES for N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(CCO)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc(C(CC)C(=O)NC(C)=O)cn8)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide?

The InChIKey is IGKUIUMEYORBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68F2N8O5/c1-4-41(52(69)60-34(3)67)38-9-11-46(58-29-38)36-12-20-64(21-13-36)39-27-54(28-39)17-22-63(23-18-54)32-55(15-16-55)33-70-53-61-50-44(51(62-53)65-19-6-7-35(31-65)14-24-66)30-59-49(48(50)57)43-26-40(68)25-37-8-10-45(56)42(5-2)47(37)43/h8-11,25-26,29-30,35-36,39,41,66,68H,4-7,12-24,27-28,31-33H2,1-3H3,(H,60,67,69).

What are the key properties of N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide?

N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide has a molecular weight of 959.20 g/mol, XLogP of 8.82, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-acetyl-2-[6-[1-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 171786338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).