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

C34H33F6N5O5S — CID 24816521

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

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 24816521) has the molecular formula C34H33F6N5O5S and a molecular weight of 737.72 g/mol. Its IUPAC name is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 24816521
• Molecular Formula: C34H33F6N5O5S
• Molecular Weight: 737.72 g/mol
• Exact Mass: 737.21
• IUPAC Name: N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H32F3N5O3S.C2HF3O2/c1-3-39-8-10-40(11-9-39)20-21-6-7-25(17-28(21)32(33,34)35)37-30(41)22-14-26(16-27(15-22)43-2)38-31(42)24-13-23(18-36-19-24)29-5-4-12-44-29;3-2(4,5)1(6)7/h4-7,12-19H,3,8-11,20H2,1-2H3,(H,37,41)(H,38,42);(H,6,7)
• InChIKey: NKSIIBVZVVVQGK-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.72
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 24816521) is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is NKSIIBVZVVVQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O3S.C2HF3O2/c1-3-39-8-10-40(11-9-39)20-21-6-7-25(17-28(21)32(33,34)35)37-30(41)22-14-26(16-27(15-22)43-2)38-31(42)24-13-23(18-36-19-24)29-5-4-12-44-29;3-2(4,5)1(6)7/h4-7,12-19H,3,8-11,20H2,1-2H3,(H,37,41)(H,38,42);(H,6,7).

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

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 737.72 g/mol, XLogP of 7.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-thiophen-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24816521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).