tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate

C49H66Cl2FN7O7Si — CID 171815599

About tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate (PubChem CID 171815599) has the molecular formula C49H66Cl2FN7O7Si and a molecular weight of 983.10 g/mol. Its IUPAC name is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate
• PubChem CID: 171815599
• Molecular Formula: C49H66Cl2FN7O7Si
• Molecular Weight: 983.10 g/mol
• Exact Mass: 981.42
• IUPAC Name: tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CN(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)c4F)c3Cl)c2Cl)ccc1CN(C(=O)OC(C)(C)C)C1CCN(C(C)=O)CC1
• InChI: InChI=1S/C49H66Cl2FN7O7Si/c1-31(60)57-25-21-34(22-26-57)59(46(62)66-48(5,6)7)30-33-17-18-37(56-44(33)63-11)35-20-24-53-42(40(35)51)36-15-14-16-38(39(36)50)55-43-41(52)32(19-23-54-43)29-58(45(61)65-47(2,3)4)27-28-64-67(12,13)49(8,9)10/h14-20,23-24,34H,21-22,25-30H2,1-13H3,(H,54,55)
• InChIKey: NCIYQZLOZODJAN-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 148.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.10
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate (CID 171815599) is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CN(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)c4F)c3Cl)c2Cl)ccc1CN(C(=O)OC(C)(C)C)C1CCN(C(C)=O)CC1.

What is the InChIKey of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate?

The InChIKey is NCIYQZLOZODJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66Cl2FN7O7Si/c1-31(60)57-25-21-34(22-26-57)59(46(62)66-48(5,6)7)30-33-17-18-37(56-44(33)63-11)35-20-24-53-42(40(35)51)36-15-14-16-38(39(36)50)55-43-41(52)32(19-23-54-43)29-58(45(61)65-47(2,3)4)27-28-64-67(12,13)49(8,9)10/h14-20,23-24,34H,21-22,25-30H2,1-13H3,(H,54,55).

What are the key properties of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate?

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate has a molecular weight of 983.10 g/mol, XLogP of 11.91, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 171815599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).