benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate

C54H65ClF2N8O7Si — CID 177326750

About benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate

benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate (PubChem CID 177326750) has the molecular formula C54H65ClF2N8O7Si and a molecular weight of 1039.70 g/mol. Its IUPAC name is benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate
• PubChem CID: 177326750
• Molecular Formula: C54H65ClF2N8O7Si
• Molecular Weight: 1039.70 g/mol
• Exact Mass: 1038.44
• IUPAC Name: benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate
• SMILES: C[C@@]1(NC(=O)OCCCCc2c(Cl)cc3c(cnn3COCC[Si](C)(C)C)c2-c2ncc3c(OCc4ccccc4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)CCCN(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C54H65ClF2N8O7Si/c1-53(20-13-22-63(34-53)52(67)71-33-38-17-9-6-10-18-38)62-51(66)69-24-12-11-19-40-43(55)27-44-41(30-59-65(44)36-68-25-26-73(2,3)4)45(40)48-46(57)47-42(29-58-48)49(70-32-37-15-7-5-8-16-37)61-50(60-47)72-35-54-21-14-23-64(54)31-39(56)28-54/h5-10,15-18,27,29-30,39H,11-14,19-26,28,31-36H2,1-4H3,(H,62,66)/t39-,53-,54+/m1/s1
• InChIKey: ITKVVJSXIVBXFU-PJTWIXJRSA-N
• XLogP: 10.92
• TPSA: 155.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.70
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate?

The IUPAC name of benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate (CID 177326750) is benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate?

The canonical SMILES for benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate is C[C@@]1(NC(=O)OCCCCc2c(Cl)cc3c(cnn3COCC[Si](C)(C)C)c2-c2ncc3c(OCc4ccccc4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)CCCN(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate?

The InChIKey is ITKVVJSXIVBXFU-PJTWIXJRSA-N. The full InChI is InChI=1S/C54H65ClF2N8O7Si/c1-53(20-13-22-63(34-53)52(67)71-33-38-17-9-6-10-18-38)62-51(66)69-24-12-11-19-40-43(55)27-44-41(30-59-65(44)36-68-25-26-73(2,3)4)45(40)48-46(57)47-42(29-58-48)49(70-32-37-15-7-5-8-16-37)61-50(60-47)72-35-54-21-14-23-64(54)31-39(56)28-54/h5-10,15-18,27,29-30,39H,11-14,19-26,28,31-36H2,1-4H3,(H,62,66)/t39-,53-,54+/m1/s1.

What are the key properties of benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate?

benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate has a molecular weight of 1039.70 g/mol, XLogP of 10.92, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[4-[6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]butoxycarbonylamino]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 177326750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).