2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C31H34F5N7O2 — CID 153428012

About 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 153428012) has the molecular formula C31H34F5N7O2 and a molecular weight of 631.65 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 153428012
• Molecular Formula: C31H34F5N7O2
• Molecular Weight: 631.65 g/mol
• Exact Mass: 631.27
• IUPAC Name: 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C31H34F5N7O2/c1-20(32)28(44)43-15-14-41(17-21(43)16-37-2)27-22-8-13-40(25-7-3-6-23(33)26(25)31(34,35)36)18-24(22)38-29(39-27)45-19-30-9-4-11-42(30)12-5-10-30/h3,6-7,21H,1,4-5,8-19H2/t21-/m0/s1
• InChIKey: DEGHSGFUGIWTQU-NRFANRHFSA-N
• XLogP: 4.62
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.65
LogP ≤ 5	4.62
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 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 153428012) is 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is DEGHSGFUGIWTQU-NRFANRHFSA-N. The full InChI is InChI=1S/C31H34F5N7O2/c1-20(32)28(44)43-15-14-41(17-21(43)16-37-2)27-22-8-13-40(25-7-3-6-23(33)26(25)31(34,35)36)18-24(22)38-29(39-27)45-19-30-9-4-11-42(30)12-5-10-30/h3,6-7,21H,1,4-5,8-19H2/t21-/m0/s1.

What are the key properties of 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 631.65 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 153428012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).