N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

C29H21ClF4N4O3 — CID 53385127

About N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 53385127) has the molecular formula C29H21ClF4N4O3 and a molecular weight of 584.96 g/mol. Its IUPAC name is N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53385127
• Molecular Formula: C29H21ClF4N4O3
• Molecular Weight: 584.96 g/mol
• Exact Mass: 584.12
• IUPAC Name: N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2cccnc2)c(-c2ccc(F)c(Cl)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H20ClFN4O.C2HF3O2/c28-23-12-17(7-9-24(23)29)22-14-19(8-10-26(22)32-20-4-3-11-30-16-20)33-27(34)13-18-15-31-25-6-2-1-5-21(18)25;3-2(4,5)1(6)7/h1-12,14-16,31-32H,13H2,(H,33,34);(H,6,7)
• InChIKey: ACRHPTVAZVUMIC-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 107.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.96
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (CID 53385127) is N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is O=C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2cccnc2)c(-c2ccc(F)c(Cl)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is ACRHPTVAZVUMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O.C2HF3O2/c28-23-12-17(7-9-24(23)29)22-14-19(8-10-26(22)32-20-4-3-11-30-16-20)33-27(34)13-18-15-31-25-6-2-1-5-21(18)25;3-2(4,5)1(6)7/h1-12,14-16,31-32H,13H2,(H,33,34);(H,6,7).

What are the key properties of N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?

N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 584.96 g/mol, XLogP of 7.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).