2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C20H25ClF3N3O6S2 — CID 146054625

About 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054625) has the molecular formula C20H25ClF3N3O6S2 and a molecular weight of 560.02 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054625
• Molecular Formula: C20H25ClF3N3O6S2
• Molecular Weight: 560.02 g/mol
• Exact Mass: 559.08
• IUPAC Name: 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CN(CC(C)C)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24ClN3O4S2.C2HF3O2/c1-11(2)9-22(10-12(3)4)17-14(18(23)24)7-13(8-20-17)21-28(25,26)16-6-5-15(19)27-16;3-2(4,5)1(6)7/h5-8,11-12,21H,9-10H2,1-4H3,(H,23,24);(H,6,7)
• InChIKey: MDTOOEXNXVNPGD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.02
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054625) is 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)CN(CC(C)C)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is MDTOOEXNXVNPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4S2.C2HF3O2/c1-11(2)9-22(10-12(3)4)17-14(18(23)24)7-13(8-20-17)21-28(25,26)16-6-5-15(19)27-16;3-2(4,5)1(6)7/h5-8,11-12,21H,9-10H2,1-4H3,(H,23,24);(H,6,7).

What are the key properties of 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 560.02 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).