4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile

C39H38F3N7O3 — CID 174332597

About 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile

4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile (PubChem CID 174332597) has the molecular formula C39H38F3N7O3 and a molecular weight of 709.77 g/mol. Its IUPAC name is 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile.

Molecular Properties

• Compound Name: 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile
• PubChem CID: 174332597
• Molecular Formula: C39H38F3N7O3
• Molecular Weight: 709.77 g/mol
• Exact Mass: 709.30
• IUPAC Name: 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)CCC#N)nc(OCC5(CN6CCC(F)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H38F3N7O3/c1-2-28-31(41)8-5-23-16-27(50)17-29(33(23)28)35-34(42)36-30(18-44-35)37(48-19-25-6-7-26(20-48)49(25)32(51)4-3-13-43)46-38(45-36)52-22-39(11-12-39)21-47-14-9-24(40)10-15-47/h1,5,8,16-18,24-26,50H,3-4,6-7,9-12,14-15,19-22H2
• InChIKey: LJPPGPIUGUOEOM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 118.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.77
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile?

The IUPAC name of 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile (CID 174332597) is 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile.

What is the SMILES notation for 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile?

The canonical SMILES for 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)CCC#N)nc(OCC5(CN6CCC(F)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile?

The InChIKey is LJPPGPIUGUOEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N7O3/c1-2-28-31(41)8-5-23-16-27(50)17-29(33(23)28)35-34(42)36-30(18-44-35)37(48-19-25-6-7-26(20-48)49(25)32(51)4-3-13-43)46-38(45-36)52-22-39(11-12-39)21-47-14-9-24(40)10-15-47/h1,5,8,16-18,24-26,50H,3-4,6-7,9-12,14-15,19-22H2.

What are the key properties of 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile?

4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile has a molecular weight of 709.77 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanenitrile is sourced from PubChem (CID 174332597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).