[(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid

C44H55F3N6O5Si — CID 174231621

About [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid

[(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 174231621) has the molecular formula C44H55F3N6O5Si and a molecular weight of 833.04 g/mol. Its IUPAC name is [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid
• PubChem CID: 174231621
• Molecular Formula: C44H55F3N6O5Si
• Molecular Weight: 833.04 g/mol
• Exact Mass: 832.40
• IUPAC Name: [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid
• SMILES: COCOc1cc(-c2ncc3c(N4CCC[C@H](NC(=O)O)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C44H55F3N6O5Si/c1-26(2)59(27(3)4,28(5)6)17-13-33-36(46)12-11-29-18-32(58-25-56-7)19-34(37(29)33)39-38(47)40-35(21-48-39)41(52-15-8-10-31(23-52)49-43(54)55)51-42(50-40)57-24-44-14-9-16-53(44)22-30(45)20-44/h11-12,18-19,21,26-28,30-31,49H,8-10,14-16,20,22-25H2,1-7H3,(H,54,55)/t30-,31+,44+/m1/s1
• InChIKey: PGCLLDPMCGUSFQ-CZUIDIRRSA-N
• XLogP: 8.87
• TPSA: 122.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.04
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid?

The IUPAC name of [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid (CID 174231621) is [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid?

The canonical SMILES for [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid is COCOc1cc(-c2ncc3c(N4CCC[C@H](NC(=O)O)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid?

The InChIKey is PGCLLDPMCGUSFQ-CZUIDIRRSA-N. The full InChI is InChI=1S/C44H55F3N6O5Si/c1-26(2)59(27(3)4,28(5)6)17-13-33-36(46)12-11-29-18-32(58-25-56-7)19-34(37(29)33)39-38(47)40-35(21-48-39)41(52-15-8-10-31(23-52)49-43(54)55)51-42(50-40)57-24-44-14-9-16-53(44)22-30(45)20-44/h11-12,18-19,21,26-28,30-31,49H,8-10,14-16,20,22-25H2,1-7H3,(H,54,55)/t30-,31+,44+/m1/s1.

What are the key properties of [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid?

[(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 833.04 g/mol, XLogP of 8.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 174231621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).