N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide

C44H42F3N7O3 — CID 178000248

About N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide

N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide (PubChem CID 178000248) has the molecular formula C44H42F3N7O3 and a molecular weight of 773.86 g/mol. Its IUPAC name is N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide
• PubChem CID: 178000248
• Molecular Formula: C44H42F3N7O3
• Molecular Weight: 773.86 g/mol
• Exact Mass: 773.33
• IUPAC Name: N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6Cc5ccc(CNC(=O)C=C)cc5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C44H42F3N7O3/c1-3-33-36(46)13-10-28-16-32(55)17-34(38(28)33)40-39(47)41-35(20-49-40)42(51-43(50-41)57-25-44-14-5-15-53(44)22-29(45)18-44)52-23-30-11-12-31(24-52)54(30)21-27-8-6-26(7-9-27)19-48-37(56)4-2/h1,4,6-10,13,16-17,20,29-31,55H,2,5,11-12,14-15,18-19,21-25H2,(H,48,56)
• InChIKey: SUQHNWIWLQJTQD-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.86
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide?

The IUPAC name of N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide (CID 178000248) is N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide?

The canonical SMILES for N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6Cc5ccc(CNC(=O)C=C)cc5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide?

The InChIKey is SUQHNWIWLQJTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F3N7O3/c1-3-33-36(46)13-10-28-16-32(55)17-34(38(28)33)40-39(47)41-35(20-49-40)42(51-43(50-41)57-25-44-14-5-15-53(44)22-29(45)18-44)52-23-30-11-12-31(24-52)54(30)21-27-8-6-26(7-9-27)19-48-37(56)4-2/h1,4,6-10,13,16-17,20,29-31,55H,2,5,11-12,14-15,18-19,21-25H2,(H,48,56).

What are the key properties of N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide?

N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide has a molecular weight of 773.86 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 178000248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).