2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile

C37H35F3N8O — CID 167381158

About 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 167381158) has the molecular formula C37H35F3N8O and a molecular weight of 664.74 g/mol. Its IUPAC name is 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 167381158
• Molecular Formula: C37H35F3N8O
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.29
• IUPAC Name: 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CCc1c(F)ccc2cccc(-c3ncc4c(N5CCN(c6ncccc6C#N)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C37H35F3N8O/c1-2-26-29(39)10-9-23-6-3-8-27(30(23)26)32-31(40)33-28(20-43-32)35(47-16-14-46(15-17-47)34-24(19-41)7-4-12-42-34)45-36(44-33)49-22-37-11-5-13-48(37)21-25(38)18-37/h3-4,6-10,12,20,25H,2,5,11,13-18,21-22H2,1H3/t25-,37+/m1/s1
• InChIKey: WMKOZJHEFGUJDG-WRAWZCCESA-N
• XLogP: 6.23
• TPSA: 94.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile (CID 167381158) is 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile is CCc1c(F)ccc2cccc(-c3ncc4c(N5CCN(c6ncccc6C#N)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is WMKOZJHEFGUJDG-WRAWZCCESA-N. The full InChI is InChI=1S/C37H35F3N8O/c1-2-26-29(39)10-9-23-6-3-8-27(30(23)26)32-31(40)33-28(20-43-32)35(47-16-14-46(15-17-47)34-24(19-41)7-4-12-42-34)45-36(44-33)49-22-37-11-5-13-48(37)21-25(38)18-37/h3-4,6-10,12,20,25H,2,5,11,13-18,21-22H2,1H3/t25-,37+/m1/s1.

What are the key properties of 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile?

2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 664.74 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-ethyl-7-fluoronaphthalen-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]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167381158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).