1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C34H34ClF3N6O3 — CID 167317617

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 167317617) has the molecular formula C34H34ClF3N6O3 and a molecular weight of 667.13 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 167317617
• Molecular Formula: C34H34ClF3N6O3
• Molecular Weight: 667.13 g/mol
• Exact Mass: 666.23
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CC(F)(F)C4)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C34H34ClF3N6O3/c1-21(36)31(45)44-13-12-42(16-23(44)15-39-2)30-25-17-46-28(24-8-3-6-22-7-4-9-26(35)29(22)24)14-27(25)40-32(41-30)47-20-33-10-5-11-43(33)19-34(37,38)18-33/h3-4,6-9,23,28H,1,5,10-20H2/t23-,28?,33?/m0/s1
• InChIKey: MAKIQMRCGQQQRL-AAQIVFPESA-N
• XLogP: 5.77
• TPSA: 75.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.13
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 167317617) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CC(F)(F)C4)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is MAKIQMRCGQQQRL-AAQIVFPESA-N. The full InChI is InChI=1S/C34H34ClF3N6O3/c1-21(36)31(45)44-13-12-42(16-23(44)15-39-2)30-25-17-46-28(24-8-3-6-22-7-4-9-26(35)29(22)24)14-27(25)40-32(41-30)47-20-33-10-5-11-43(33)19-34(37,38)18-33/h3-4,6-9,23,28H,1,5,10-20H2/t23-,28?,33?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 667.13 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 167317617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).