2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

C38H42ClF5N8O3 — CID 169128018

About 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169128018) has the molecular formula C38H42ClF5N8O3 and a molecular weight of 789.25 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169128018
• Molecular Formula: C38H42ClF5N8O3
• Molecular Weight: 789.25 g/mol
• Exact Mass: 788.30
• IUPAC Name: 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: C[C@@H]1CN(C/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc(Cl)c5C(F)(F)F)ncc34)C[C@@H]2CC#N)C[C@@H](C)O1
• InChI: InChI=1S/C38H42ClF5N8O3/c1-23-18-49(19-24(2)55-23)12-4-8-30(53)52-15-14-50(21-26(52)9-11-45)35-28-17-46-33(27-6-3-7-29(39)31(27)38(42,43)44)32(41)34(28)47-36(48-35)54-22-37-10-5-13-51(37)20-25(40)16-37/h3-4,6-8,17,23-26H,5,9-10,12-16,18-22H2,1-2H3/b8-4+/t23-,24-,25-,26+,37+/m1/s1
• InChIKey: IMJNENSXBYHQAQ-VASUZGQWSA-N
• XLogP: 6.05
• 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	789.25
LogP ≤ 5	6.05
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-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 169128018) is 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is C[C@@H]1CN(C/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc(Cl)c5C(F)(F)F)ncc34)C[C@@H]2CC#N)C[C@@H](C)O1.

What is the InChIKey of 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is IMJNENSXBYHQAQ-VASUZGQWSA-N. The full InChI is InChI=1S/C38H42ClF5N8O3/c1-23-18-49(19-24(2)55-23)12-4-8-30(53)52-15-14-50(21-26(52)9-11-45)35-28-17-46-33(27-6-3-7-29(39)31(27)38(42,43)44)32(41)34(28)47-36(48-35)54-22-37-10-5-13-51(37)20-25(40)16-37/h3-4,6-8,17,23-26H,5,9-10,12-16,18-22H2,1-2H3/b8-4+/t23-,24-,25-,26+,37+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 789.25 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169128018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).