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

C36H32F6N8O2 — CID 170439074

About 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-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-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170439074) has the molecular formula C36H32F6N8O2 and a molecular weight of 722.69 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-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-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-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170439074
• Molecular Formula: C36H32F6N8O2
• Molecular Weight: 722.69 g/mol
• Exact Mass: 722.26
• IUPAC Name: 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccccc4C(F)(F)F)ncc23)CCN1C(=O)/C(F)=C/c1ccccn1
• InChI: InChI=1S/C36H32F6N8O2/c37-22-17-35(10-5-13-49(35)19-22)21-52-34-46-31-26(18-45-30(29(31)39)25-7-1-2-8-27(25)36(40,41)42)32(47-34)48-14-15-50(24(20-48)9-11-43)33(51)28(38)16-23-6-3-4-12-44-23/h1-4,6-8,12,16,18,22,24H,5,9-10,13-15,17,19-21H2/b28-16-/t22-,24+,35+/m1/s1
• InChIKey: PPUUKBVIYYXUDK-GBGIMZSXSA-N
• XLogP: 6.14
• TPSA: 111.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.69
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-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-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170439074) is 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-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-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-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-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccccc4C(F)(F)F)ncc23)CCN1C(=O)/C(F)=C/c1ccccn1.

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-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is PPUUKBVIYYXUDK-GBGIMZSXSA-N. The full InChI is InChI=1S/C36H32F6N8O2/c37-22-17-35(10-5-13-49(35)19-22)21-52-34-46-31-26(18-45-30(29(31)39)25-7-1-2-8-27(25)36(40,41)42)32(47-34)48-14-15-50(24(20-48)9-11-43)33(51)28(38)16-23-6-3-4-12-44-23/h1-4,6-8,12,16,18,22,24H,5,9-10,13-15,17,19-21H2/b28-16-/t22-,24+,35+/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-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-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-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 722.69 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170439074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).