3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C25H19Cl3F3N5O6S — CID 16732709

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 16732709) has the molecular formula C25H19Cl3F3N5O6S and a molecular weight of 680.88 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 16732709
• Molecular Formula: C25H19Cl3F3N5O6S
• Molecular Weight: 680.88 g/mol
• Exact Mass: 679.01
• IUPAC Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)c2ncco2)c1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H18Cl3N5O4S.C2HF3O2/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17;3-2(4,5)1(6)7/h3-9,11H,10H2,1-2H3,(H,30,33)(H,28,29,32);(H,6,7)
• InChIKey: PSUDESAGJFYVOZ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 146.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.88
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 16732709) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)c2ncco2)c1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PSUDESAGJFYVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N5O4S.C2HF3O2/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17;3-2(4,5)1(6)7/h3-9,11H,10H2,1-2H3,(H,30,33)(H,28,29,32);(H,6,7).

What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 680.88 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(1,3-oxazol-2-yl)amino]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16732709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).