tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate

C37H38Cl2FN5O5 — CID 171815706

About tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate (PubChem CID 171815706) has the molecular formula C37H38Cl2FN5O5 and a molecular weight of 722.65 g/mol. Its IUPAC name is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
• PubChem CID: 171815706
• Molecular Formula: C37H38Cl2FN5O5
• Molecular Weight: 722.65 g/mol
• Exact Mass: 721.22
• IUPAC Name: tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
• SMILES: COc1cc(-c2nccc(-c3cccc(Nc4nccc(C=O)c4F)c3Cl)c2Cl)ccc1CN(C(=O)OC(C)(C)C)C1CCN(C(C)=O)CC1
• InChI: InChI=1S/C37H38Cl2FN5O5/c1-22(47)44-17-13-26(14-18-44)45(36(48)50-37(2,3)4)20-24-10-9-23(19-30(24)49-5)34-32(39)28(12-16-41-34)27-7-6-8-29(31(27)38)43-35-33(40)25(21-46)11-15-42-35/h6-12,15-16,19,21,26H,13-14,17-18,20H2,1-5H3,(H,42,43)
• InChIKey: VIXKPZXXNNEYCH-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.65
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate (CID 171815706) is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate is COc1cc(-c2nccc(-c3cccc(Nc4nccc(C=O)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-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate?

The InChIKey is VIXKPZXXNNEYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl2FN5O5/c1-22(47)44-17-13-26(14-18-44)45(36(48)50-37(2,3)4)20-24-10-9-23(19-30(24)49-5)34-32(39)28(12-16-41-34)27-7-6-8-29(31(27)38)43-35-33(40)25(21-46)11-15-42-35/h6-12,15-16,19,21,26H,13-14,17-18,20H2,1-5H3,(H,42,43).

What are the key properties of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate?

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate has a molecular weight of 722.65 g/mol, XLogP of 8.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate is sourced from PubChem (CID 171815706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).