2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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

C41H43F3N8O3 — CID 176509891

About 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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 176509891) has the molecular formula C41H43F3N8O3 and a molecular weight of 752.84 g/mol. Its IUPAC name is 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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: 176509891
• Molecular Formula: C41H43F3N8O3
• Molecular Weight: 752.84 g/mol
• Exact Mass: 752.34
• IUPAC Name: 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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: Cc1c(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/C41H43F3N8O3/c1-25-33(43)9-8-26-5-2-6-31(35(25)26)37-36(44)38-32(19-46-37)39(48-40(47-38)54-24-41-11-4-14-51(41)20-27(42)18-41)50-15-16-52(28(21-50)10-12-45)34(53)7-3-13-49-22-29-17-30(23-49)55-29/h2-3,5-9,19,27-30H,4,10-11,13-18,20-24H2,1H3/b7-3+/t27-,28+,29?,30?,41+/m1/s1
• InChIKey: WSTODXXIBVCAHY-AYIQZYQCSA-N
• XLogP: 5.35
• TPSA: 110.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.84
LogP ≤ 5	5.35
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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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 176509891) is 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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 Cc1c(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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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 WSTODXXIBVCAHY-AYIQZYQCSA-N. The full InChI is InChI=1S/C41H43F3N8O3/c1-25-33(43)9-8-26-5-2-6-31(35(25)26)37-36(44)38-32(19-46-37)39(48-40(47-38)54-24-41-11-4-14-51(41)20-27(42)18-41)50-15-16-52(28(21-50)10-12-45)34(53)7-3-13-49-22-29-17-30(23-49)55-29/h2-3,5-9,19,27-30H,4,10-11,13-18,20-24H2,1H3/b7-3+/t27-,28+,29?,30?,41+/m1/s1.

What are the key properties of 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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 752.84 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)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 176509891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).