2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

C46H53F4N5O2Si — CID 178101547

About 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 178101547) has the molecular formula C46H53F4N5O2Si and a molecular weight of 812.04 g/mol. Its IUPAC name is 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 178101547
• Molecular Formula: C46H53F4N5O2Si
• Molecular Weight: 812.04 g/mol
• Exact Mass: 811.39
• IUPAC Name: 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: CC#Cc1nc(-c2cccc3ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c23)c(F)c2nc(OC[C@]3(C)CN(C)CC/C3=C\F)nc(N3CCOC[C@H]4[C@H](F)[C@H]43)c12
• InChI: InChI=1S/C46H53F4N5O2Si/c1-10-12-36-38-42(52-45(57-26-46(8)25-54(9)19-17-31(46)23-47)53-44(38)55-20-21-56-24-34-39(49)43(34)55)40(50)41(51-36)33-14-11-13-30-15-16-35(48)32(37(30)33)18-22-58(27(2)3,28(4)5)29(6)7/h11,13-16,23,27-29,34,39,43H,17,19-21,24-26H2,1-9H3/b31-23+/t34-,39-,43-,46-/m0/s1
• InChIKey: PESZKTHKXNVEDI-UBIPWUEHSA-N
• XLogP: 9.81
• TPSA: 63.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.04
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 178101547) is 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is CC#Cc1nc(-c2cccc3ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c23)c(F)c2nc(OC[C@]3(C)CN(C)CC/C3=C\F)nc(N3CCOC[C@H]4[C@H](F)[C@H]43)c12.

What is the InChIKey of 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is PESZKTHKXNVEDI-UBIPWUEHSA-N. The full InChI is InChI=1S/C46H53F4N5O2Si/c1-10-12-36-38-42(52-45(57-26-46(8)25-54(9)19-17-31(46)23-47)53-44(38)55-20-21-56-24-34-39(49)43(34)55)40(50)41(51-36)33-14-11-13-30-15-16-35(48)32(37(30)33)18-22-58(27(2)3,28(4)5)29(6)7/h11,13-16,23,27-29,34,39,43H,17,19-21,24-26H2,1-9H3/b31-23+/t34-,39-,43-,46-/m0/s1.

What are the key properties of 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 812.04 g/mol, XLogP of 9.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-8-[8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 178101547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).