tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate

C22H25F5N4O4 — CID 170612149

About tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate

tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate (PubChem CID 170612149) has the molecular formula C22H25F5N4O4 and a molecular weight of 504.46 g/mol. Its IUPAC name is tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate
• PubChem CID: 170612149
• Molecular Formula: C22H25F5N4O4
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.18
• IUPAC Name: tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate
• SMILES: COc1ccc(N)c(N(CCCc2c(NC(=O)C(F)(F)F)ccc(F)c2F)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C22H25F5N4O4/c1-21(2,3)35-20(33)31(18-14(28)8-10-16(30-18)34-4)11-5-6-12-15(9-7-13(23)17(12)24)29-19(32)22(25,26)27/h7-10H,5-6,11,28H2,1-4H3,(H,29,32)
• InChIKey: BNLYIHHDNWPIKL-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate (CID 170612149) is tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate is COc1ccc(N)c(N(CCCc2c(NC(=O)C(F)(F)F)ccc(F)c2F)C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate?

The InChIKey is BNLYIHHDNWPIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N4O4/c1-21(2,3)35-20(33)31(18-14(28)8-10-16(30-18)34-4)11-5-6-12-15(9-7-13(23)17(12)24)29-19(32)22(25,26)27/h7-10H,5-6,11,28H2,1-4H3,(H,29,32).

What are the key properties of tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate?

tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate has a molecular weight of 504.46 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-amino-6-methoxy-2-pyridinyl)-N-[3-[2,3-difluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]propyl]carbamate is sourced from PubChem (CID 170612149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).