N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide

C36H41F3N6O4 — CID 167468721

About N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide

N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide (PubChem CID 167468721) has the molecular formula C36H41F3N6O4 and a molecular weight of 678.76 g/mol. Its IUPAC name is N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide
• PubChem CID: 167468721
• Molecular Formula: C36H41F3N6O4
• Molecular Weight: 678.76 g/mol
• Exact Mass: 678.31
• IUPAC Name: N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCC[C@@H](NC(C)=O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H41F3N6O4/c1-4-26-29(38)9-8-22-13-25(49-20-47-3)14-27(30(22)26)32-31(39)33-28(16-40-32)34(44-11-5-7-24(18-44)41-21(2)46)43-35(42-33)48-19-36-10-6-12-45(36)17-23(37)15-36/h8-9,13-14,16,23-24H,4-7,10-12,15,17-20H2,1-3H3,(H,41,46)/t23-,24-,36+/m1/s1
• InChIKey: RTBFARZFVDQMBE-LZALDBEUSA-N
• XLogP: 5.73
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.76
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide?

The IUPAC name of N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide (CID 167468721) is N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide.

What is the SMILES notation for N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide?

The canonical SMILES for N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCC[C@@H](NC(C)=O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide?

The InChIKey is RTBFARZFVDQMBE-LZALDBEUSA-N. The full InChI is InChI=1S/C36H41F3N6O4/c1-4-26-29(38)9-8-22-13-25(49-20-47-3)14-27(30(22)26)32-31(39)33-28(16-40-32)34(44-11-5-7-24(18-44)41-21(2)46)43-35(42-33)48-19-36-10-6-12-45(36)17-23(37)15-36/h8-9,13-14,16,23-24H,4-7,10-12,15,17-20H2,1-3H3,(H,41,46)/t23-,24-,36+/m1/s1.

What are the key properties of N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide?

N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide has a molecular weight of 678.76 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-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]piperidin-3-yl]acetamide is sourced from PubChem (CID 167468721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).