2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

C41H43F3N8O3 — CID 169127738

About 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127738) 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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169127738
• 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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)CCN1C(=O)/C=C/CN1[C@@H]2CC[C@H]1COC2
• InChI: InChI=1S/C41H43F3N8O3/c42-27-19-41(13-4-15-50(41)21-27)25-55-40-47-38-32(20-46-37(36(38)44)31-7-1-5-26-6-2-8-33(43)35(26)31)39(48-40)49-17-18-52(28(22-49)12-14-45)34(53)9-3-16-51-29-10-11-30(51)24-54-23-29/h1-3,5-9,20,27-30H,4,10-13,15-19,21-25H2/b9-3+/t27-,28+,29-,30+,41+/m1/s1
• InChIKey: BMVOXMAYVQWTRV-WAWPOSGXSA-N
• XLogP: 5.43
• 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	5.43
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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127738) is 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)CCN1C(=O)/C=C/CN1[C@@H]2CC[C@H]1COC2.

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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is BMVOXMAYVQWTRV-WAWPOSGXSA-N. The full InChI is InChI=1S/C41H43F3N8O3/c42-27-19-41(13-4-15-50(41)21-27)25-55-40-47-38-32(20-46-37(36(38)44)31-7-1-5-26-6-2-8-33(43)35(26)31)39(48-40)49-17-18-52(28(22-49)12-14-45)34(53)9-3-16-51-29-10-11-30(51)24-54-23-29/h1-3,5-9,20,27-30H,4,10-13,15-19,21-25H2/b9-3+/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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 752.84 g/mol, XLogP of 5.43, 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-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).