1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one

C38H39F4N7O3 — CID 176597096

About 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one

1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one (PubChem CID 176597096) has the molecular formula C38H39F4N7O3 and a molecular weight of 717.77 g/mol. Its IUPAC name is 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one
• PubChem CID: 176597096
• Molecular Formula: C38H39F4N7O3
• Molecular Weight: 717.77 g/mol
• Exact Mass: 717.31
• IUPAC Name: 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one
• SMILES: CN1C[C@H](O)C[C@H]1C#CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5ccc(F)c(F)c45)ncc23)C1
• InChI: InChI=1S/C38H39F4N7O3/c1-46-20-26(50)15-24(46)8-10-30(51)48-14-11-25(19-48)47(2)36-28-17-43-34(27-6-3-5-22-7-9-29(40)32(41)31(22)27)33(42)35(28)44-37(45-36)52-21-38-12-4-13-49(38)18-23(39)16-38/h3,5-7,9,17,23-26,50H,4,11-16,18-21H2,1-2H3/t23-,24-,25-,26-,38+/m1/s1
• InChIKey: KLHYNTXHUOICSV-UGWOTNNWSA-N
• XLogP: 4.32
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.77
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one?

The IUPAC name of 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one (CID 176597096) is 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one.

What is the SMILES notation for 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one?

The canonical SMILES for 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one is CN1C[C@H](O)C[C@H]1C#CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5ccc(F)c(F)c45)ncc23)C1.

What is the InChIKey of 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one?

The InChIKey is KLHYNTXHUOICSV-UGWOTNNWSA-N. The full InChI is InChI=1S/C38H39F4N7O3/c1-46-20-26(50)15-24(46)8-10-30(51)48-14-11-25(19-48)47(2)36-28-17-43-34(27-6-3-5-22-7-9-29(40)32(41)31(22)27)33(42)35(28)44-37(45-36)52-21-38-12-4-13-49(38)18-23(39)16-38/h3,5-7,9,17,23-26,50H,4,11-16,18-21H2,1-2H3/t23-,24-,25-,26-,38+/m1/s1.

What are the key properties of 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one?

1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one has a molecular weight of 717.77 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 176597096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).