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

C36H32F6N8O3 — CID 170438926

About 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-hydroxy-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-[5-hydroxy-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 170438926) has the molecular formula C36H32F6N8O3 and a molecular weight of 738.69 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-[5-hydroxy-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-[5-hydroxy-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: 170438926
• Molecular Formula: C36H32F6N8O3
• Molecular Weight: 738.69 g/mol
• Exact Mass: 738.25
• IUPAC Name: 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-hydroxy-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(-c4cc(O)ccc4C(F)(F)F)ncc23)CCN1C(=O)/C(F)=C/c1ccccn1
• InChI: InChI=1S/C36H32F6N8O3/c37-21-16-35(8-3-11-49(35)18-21)20-53-34-46-31-26(17-45-30(29(31)39)25-15-24(51)5-6-27(25)36(40,41)42)32(47-34)48-12-13-50(23(19-48)7-9-43)33(52)28(38)14-22-4-1-2-10-44-22/h1-2,4-6,10,14-15,17,21,23,51H,3,7-8,11-13,16,18-20H2/b28-14-/t21-,23+,35+/m1/s1
• InChIKey: FQLZNGIIGBTUMB-BKLZRUAQSA-N
• XLogP: 5.85
• TPSA: 131.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.69
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-hydroxy-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-[5-hydroxy-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 170438926) is 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-hydroxy-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-[5-hydroxy-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-[5-hydroxy-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(-c4cc(O)ccc4C(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-[5-hydroxy-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 FQLZNGIIGBTUMB-BKLZRUAQSA-N. The full InChI is InChI=1S/C36H32F6N8O3/c37-21-16-35(8-3-11-49(35)18-21)20-53-34-46-31-26(17-45-30(29(31)39)25-15-24(51)5-6-27(25)36(40,41)42)32(47-34)48-12-13-50(23(19-48)7-9-43)33(52)28(38)14-22-4-1-2-10-44-22/h1-2,4-6,10,14-15,17,21,23,51H,3,7-8,11-13,16,18-20H2/b28-14-/t21-,23+,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-[5-hydroxy-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-[5-hydroxy-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 738.69 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-[5-hydroxy-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 170438926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).