N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

C30H24F4N4O2 — CID 118132225

About N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (PubChem CID 118132225) has the molecular formula C30H24F4N4O2 and a molecular weight of 548.54 g/mol. Its IUPAC name is N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
• PubChem CID: 118132225
• Molecular Formula: C30H24F4N4O2
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
• SMILES: Nc1ccc(-c2ccc(F)c(CO)c2)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)n1
• InChI: InChI=1S/C30H24F4N4O2/c31-20-2-5-26-24(13-20)18(14-36-26)11-29(40)37-27(9-16-7-21(32)12-22(33)8-16)30-23(3-6-28(35)38-30)17-1-4-25(34)19(10-17)15-39/h1-8,10,12-14,27,36,39H,9,11,15H2,(H2,35,38)(H,37,40)
• InChIKey: VWWKMHVSXWDSBQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 104.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The IUPAC name of N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (CID 118132225) is N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is Nc1ccc(-c2ccc(F)c(CO)c2)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)n1.

What is the InChIKey of N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The InChIKey is VWWKMHVSXWDSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N4O2/c31-20-2-5-26-24(13-20)18(14-36-26)11-29(40)37-27(9-16-7-21(32)12-22(33)8-16)30-23(3-6-28(35)38-30)17-1-4-25(34)19(10-17)15-39/h1-8,10,12-14,27,36,39H,9,11,15H2,(H2,35,38)(H,37,40).

What are the key properties of N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide has a molecular weight of 548.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is sourced from PubChem (CID 118132225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).