N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide

C31H32F2N6O2 — CID 164535101

About N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide

N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide (PubChem CID 164535101) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide.

Molecular Properties

• Compound Name: N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide
• PubChem CID: 164535101
• Molecular Formula: C31H32F2N6O2
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.26
• IUPAC Name: N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide
• SMILES: O=CNC1CCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1
• InChI: InChI=1S/C31H32F2N6O2/c32-24-10-2-7-20-6-1-9-22(25(20)24)27-26(33)28-23(16-34-27)29(38-13-3-8-21(17-38)35-19-40)37-30(36-28)41-18-31-11-4-14-39(31)15-5-12-31/h1-2,6-7,9-10,16,19,21H,3-5,8,11-15,17-18H2,(H,35,40)
• InChIKey: UPNLLXYRYREPHL-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide?

The IUPAC name of N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide (CID 164535101) is N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide.

What is the SMILES notation for N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide?

The canonical SMILES for N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide is O=CNC1CCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1.

What is the InChIKey of N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide?

The InChIKey is UPNLLXYRYREPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O2/c32-24-10-2-7-20-6-1-9-22(25(20)24)27-26(33)28-23(16-34-27)29(38-13-3-8-21(17-38)35-19-40)37-30(36-28)41-18-31-11-4-14-39(31)15-5-12-31/h1-2,6-7,9-10,16,19,21H,3-5,8,11-15,17-18H2,(H,35,40).

What are the key properties of N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide?

N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide has a molecular weight of 558.63 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide is sourced from PubChem (CID 164535101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).