5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C37H34F6N6O5 — CID 46902919

About 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46902919) has the molecular formula C37H34F6N6O5 and a molecular weight of 756.70 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46902919
• Molecular Formula: C37H34F6N6O5
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.25
• IUPAC Name: 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H33F3N6O3.C2HF3O2/c1-3-43-10-12-44(13-11-43)22-25-8-9-29(18-32(25)35(36,37)38)41-33(45)26-15-30(17-31(16-26)47-2)42-34(46)28-14-27(20-40-21-28)24-6-4-23(19-39)5-7-24;3-2(4,5)1(6)7/h4-9,14-18,20-21H,3,10-13,22H2,1-2H3,(H,41,45)(H,42,46);(H,6,7)
• InChIKey: JCKDFKQHXBPNAJ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 147.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.70
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 46902919) is 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JCKDFKQHXBPNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O3.C2HF3O2/c1-3-43-10-12-44(13-11-43)22-25-8-9-29(18-32(25)35(36,37)38)41-33(45)26-15-30(17-31(16-26)47-2)42-34(46)28-14-27(20-40-21-28)24-6-4-23(19-39)5-7-24;3-2(4,5)1(6)7/h4-9,14-18,20-21H,3,10-13,22H2,1-2H3,(H,41,45)(H,42,46);(H,6,7).

What are the key properties of 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 756.70 g/mol, XLogP of 6.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).