tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate

C40H47Cl2FN8O5 — CID 171816202

About tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate

tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate (PubChem CID 171816202) has the molecular formula C40H47Cl2FN8O5 and a molecular weight of 809.77 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate
• PubChem CID: 171816202
• Molecular Formula: C40H47Cl2FN8O5
• Molecular Weight: 809.77 g/mol
• Exact Mass: 808.30
• IUPAC Name: tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CNCCNC(C)=O
• InChI: InChI=1S/C40H47Cl2FN8O5/c1-24(52)45-19-18-44-22-26-10-11-31(49-38(26)55-6)29-13-17-46-36(34(29)42)30-8-7-9-32(33(30)41)48-37-35(43)27(12-16-47-37)23-51(39(54)56-40(3,4)5)28-14-20-50(21-15-28)25(2)53/h7-13,16-17,28,44H,14-15,18-23H2,1-6H3,(H,45,52)(H,47,48)
• InChIKey: VCWVZUZZJJNJGN-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 150.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.77
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate?

The IUPAC name of tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate (CID 171816202) is tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate.

What is the SMILES notation for tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate?

The canonical SMILES for tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CNCCNC(C)=O.

What is the InChIKey of tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate?

The InChIKey is VCWVZUZZJJNJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47Cl2FN8O5/c1-24(52)45-19-18-44-22-26-10-11-31(49-38(26)55-6)29-13-17-46-36(34(29)42)30-8-7-9-32(33(30)41)48-37-35(43)27(12-16-47-37)23-51(39(54)56-40(3,4)5)28-14-20-50(21-15-28)25(2)53/h7-13,16-17,28,44H,14-15,18-23H2,1-6H3,(H,45,52)(H,47,48).

What are the key properties of tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate?

tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate has a molecular weight of 809.77 g/mol, XLogP of 7.38, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate is sourced from PubChem (CID 171816202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).