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-[(3R)-3-methoxypyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

C40H43F3N8O3 — CID 169127804

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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127804) has the molecular formula C40H43F3N8O3 and a molecular weight of 740.83 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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169127804
• Molecular Formula: C40H43F3N8O3
• Molecular Weight: 740.83 g/mol
• Exact Mass: 740.34
• 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-[(3R)-3-methoxypyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CO[C@@H]1CCN(C/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6cccc(F)c56)ncc34)C[C@@H]2CC#N)C1
• InChI: InChI=1S/C40H43F3N8O3/c1-53-29-12-17-48(24-29)15-4-10-33(52)51-19-18-49(23-28(51)11-14-44)38-31-21-45-36(30-8-2-6-26-7-3-9-32(42)34(26)30)35(43)37(31)46-39(47-38)54-25-40-13-5-16-50(40)22-27(41)20-40/h2-4,6-10,21,27-29H,5,11-13,15-20,22-25H2,1H3/b10-4+/t27-,28+,29-,40+/m1/s1
• InChIKey: DPZFWFITJNQVAI-CSTMHVFOSA-N
• XLogP: 5.29
• TPSA: 110.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.83
LogP ≤ 5	5.29
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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127804) 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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is CO[C@@H]1CCN(C/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6cccc(F)c56)ncc34)C[C@@H]2CC#N)C1.

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-[(3R)-3-methoxypyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is DPZFWFITJNQVAI-CSTMHVFOSA-N. The full InChI is InChI=1S/C40H43F3N8O3/c1-53-29-12-17-48(24-29)15-4-10-33(52)51-19-18-49(23-28(51)11-14-44)38-31-21-45-36(30-8-2-6-26-7-3-9-32(42)34(26)30)35(43)37(31)46-39(47-38)54-25-40-13-5-16-50(40)22-27(41)20-40/h2-4,6-10,21,27-29H,5,11-13,15-20,22-25H2,1H3/b10-4+/t27-,28+,29-,40+/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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 740.83 g/mol, XLogP of 5.29, 10 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-[(3R)-3-methoxypyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).