2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide

C55H62F2N10O4 — CID 171083977

About 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide

2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide (PubChem CID 171083977) has the molecular formula C55H62F2N10O4 and a molecular weight of 965.16 g/mol. Its IUPAC name is 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 171083977
• Molecular Formula: C55H62F2N10O4
• Molecular Weight: 965.16 g/mol
• Exact Mass: 964.49
• IUPAC Name: 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(CN7CCC(c8ccc9c(C(CCC=O)C(=O)NC)nn(C)c9c8)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C55H62F2N10O4/c1-4-40-45(56)12-8-36-24-39(69)26-43(47(36)40)50-48(57)51-44(27-59-50)52(67-29-37-9-10-38(30-67)60-37)62-54(61-51)71-32-55(17-18-55)31-66-19-13-33(14-20-66)28-65-21-15-34(16-22-65)35-7-11-41-46(25-35)64(3)63-49(41)42(6-5-23-68)53(70)58-2/h1,7-8,11-12,23-27,33-34,37-38,42,60,69H,5-6,9-10,13-22,28-32H2,2-3H3,(H,58,70)
• InChIKey: DNROMIISOFWBRS-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 153.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.16
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide (CID 171083977) is 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(CN7CCC(c8ccc9c(C(CCC=O)C(=O)NC)nn(C)c9c8)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

The InChIKey is DNROMIISOFWBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62F2N10O4/c1-4-40-45(56)12-8-36-24-39(69)26-43(47(36)40)50-48(57)51-44(27-59-50)52(67-29-37-9-10-38(30-67)60-37)62-54(61-51)71-32-55(17-18-55)31-66-19-13-33(14-20-66)28-65-21-15-34(16-22-65)35-7-11-41-46(25-35)64(3)63-49(41)42(6-5-23-68)53(70)58-2/h1,7-8,11-12,23-27,33-34,37-38,42,60,69H,5-6,9-10,13-22,28-32H2,2-3H3,(H,58,70).

What are the key properties of 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide has a molecular weight of 965.16 g/mol, XLogP of 7.20, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 171083977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).