2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C42H45F3N8O3 — CID 176509888

About 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 176509888) has the molecular formula C42H45F3N8O3 and a molecular weight of 766.87 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 176509888
• Molecular Formula: C42H45F3N8O3
• Molecular Weight: 766.87 g/mol
• Exact Mass: 766.36
• IUPAC Name: 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CCc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/CN6CC7CC(C6)O7)[C@@H](CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C42H45F3N8O3/c1-2-31-34(44)10-9-26-6-3-7-32(36(26)31)38-37(45)39-33(20-47-38)40(49-41(48-39)55-25-42-12-5-15-52(42)21-27(43)19-42)51-16-17-53(28(22-51)11-13-46)35(54)8-4-14-50-23-29-18-30(24-50)56-29/h3-4,6-10,20,27-30H,2,5,11-12,14-19,21-25H2,1H3/b8-4+/t27-,28+,29?,30?,42+/m1/s1
• InChIKey: FGGPZESVNJURCM-WTPLCNHHSA-N
• XLogP: 5.60
• TPSA: 110.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.87
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 176509888) is 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is CCc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/CN6CC7CC(C6)O7)[C@@H](CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is FGGPZESVNJURCM-WTPLCNHHSA-N. The full InChI is InChI=1S/C42H45F3N8O3/c1-2-31-34(44)10-9-26-6-3-7-32(36(26)31)38-37(45)39-33(20-47-38)40(49-41(48-39)55-25-42-12-5-15-52(42)21-27(43)19-42)51-16-17-53(28(22-51)11-13-46)35(54)8-4-14-50-23-29-18-30(24-50)56-29/h3-4,6-10,20,27-30H,2,5,11-12,14-19,21-25H2,1H3/b8-4+/t27-,28+,29?,30?,42+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 766.87 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176509888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).