(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C32H37F5N6O3 — CID 163256363

About (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163256363) has the molecular formula C32H37F5N6O3 and a molecular weight of 648.68 g/mol. Its IUPAC name is (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 163256363
• Molecular Formula: C32H37F5N6O3
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.28
• IUPAC Name: (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CO[C@H](c2cccc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N.F[C@@H]1CC2CCCN2C1
• InChI: InChI=1S/C25H25F4N5O3.C7H12FN/c1-14-5-4-6-17(21(14)25(27,28)29)20-11-19-18(13-37-20)22(32-24(31-19)36-3)33-9-10-34(23(35)15(2)26)16(12-33)7-8-30;8-6-4-7-2-1-3-9(7)5-6/h4-6,16,20H,2,7,9-13H2,1,3H3;6-7H,1-5H2/t16-,20-;6-,7?/m01/s1
• InChIKey: LAOFZFQOABIJHC-NWNAHYHZSA-N
• XLogP: 5.23
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 163256363) is (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CO[C@H](c2cccc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N.F[C@@H]1CC2CCCN2C1.

What is the InChIKey of (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is LAOFZFQOABIJHC-NWNAHYHZSA-N. The full InChI is InChI=1S/C25H25F4N5O3.C7H12FN/c1-14-5-4-6-17(21(14)25(27,28)29)20-11-19-18(13-37-20)22(32-24(31-19)36-3)33-9-10-34(23(35)15(2)26)16(12-33)7-8-30;8-6-4-7-2-1-3-9(7)5-6/h4-6,16,20H,2,7,9-13H2,1,3H3;6-7H,1-5H2/t16-,20-;6-,7?/m01/s1.

What are the key properties of (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 648.68 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163256363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).