[3,3-difluoro-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-4-yl]carbamic acid

C44H53F5N6O5Si — CID 174231613

About [3,3-difluoro-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-4-yl]carbamic acid

[3,3-difluoro-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-4-yl]carbamic acid (PubChem CID 174231613) has the molecular formula C44H53F5N6O5Si and a molecular weight of 869.02 g/mol. Its IUPAC name is [3,3-difluoro-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-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [3,3-difluoro-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-4-yl]carbamic acid
• PubChem CID: 174231613
• Molecular Formula: C44H53F5N6O5Si
• Molecular Weight: 869.02 g/mol
• Exact Mass: 868.38
• IUPAC Name: [3,3-difluoro-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-4-yl]carbamic acid
• SMILES: COCOc1cc(-c2ncc3c(N4CCC(NC(=O)O)C(F)(F)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/C44H53F5N6O5Si/c1-25(2)61(26(3)4,27(5)6)16-12-31-34(46)10-9-28-17-30(60-24-58-7)18-32(36(28)31)38-37(47)39-33(20-50-38)40(54-15-11-35(51-42(56)57)44(48,49)22-54)53-41(52-39)59-23-43-13-8-14-55(43)21-29(45)19-43/h9-10,17-18,20,25-27,29,35,51H,8,11,13-15,19,21-24H2,1-7H3,(H,56,57)/t29-,35?,43+/m1/s1
• InChIKey: DAQZWKPUPDKIHI-KUKLMFJJSA-N
• XLogP: 9.11
• TPSA: 122.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.02
LogP ≤ 5	9.11
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 [3,3-difluoro-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-4-yl]carbamic acid?

The IUPAC name of [3,3-difluoro-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-4-yl]carbamic acid (CID 174231613) is [3,3-difluoro-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-4-yl]carbamic acid.

What is the SMILES notation for [3,3-difluoro-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-4-yl]carbamic acid?

The canonical SMILES for [3,3-difluoro-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-4-yl]carbamic acid is COCOc1cc(-c2ncc3c(N4CCC(NC(=O)O)C(F)(F)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 [3,3-difluoro-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-4-yl]carbamic acid?

The InChIKey is DAQZWKPUPDKIHI-KUKLMFJJSA-N. The full InChI is InChI=1S/C44H53F5N6O5Si/c1-25(2)61(26(3)4,27(5)6)16-12-31-34(46)10-9-28-17-30(60-24-58-7)18-32(36(28)31)38-37(47)39-33(20-50-38)40(54-15-11-35(51-42(56)57)44(48,49)22-54)53-41(52-39)59-23-43-13-8-14-55(43)21-29(45)19-43/h9-10,17-18,20,25-27,29,35,51H,8,11,13-15,19,21-24H2,1-7H3,(H,56,57)/t29-,35?,43+/m1/s1.

What are the key properties of [3,3-difluoro-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-4-yl]carbamic acid?

[3,3-difluoro-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-4-yl]carbamic acid has a molecular weight of 869.02 g/mol, XLogP of 9.11, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-difluoro-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-4-yl]carbamic acid is sourced from PubChem (CID 174231613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).