1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid

C20H18ClF3N6O4S — CID 71139089

About 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid

1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 71139089) has the molecular formula C20H18ClF3N6O4S and a molecular weight of 530.92 g/mol. Its IUPAC name is 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 71139089
• Molecular Formula: C20H18ClF3N6O4S
• Molecular Weight: 530.92 g/mol
• Exact Mass: 530.08
• IUPAC Name: 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CNS(=O)(=O)c1ccc2c(c1)N(c1cc(Nc3ccc(Cl)cn3)ncn1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H17ClN6O2S.C2HF3O2/c1-20-28(26,27)14-4-2-12-6-7-25(15(12)8-14)18-9-17(22-11-23-18)24-16-5-3-13(19)10-21-16;3-2(4,5)1(6)7/h2-5,8-11,20H,6-7H2,1H3,(H,21,22,23,24);(H,6,7)
• InChIKey: GKUYTAHTWLNBLS-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.92
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid (CID 71139089) is 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ccc2c(c1)N(c1cc(Nc3ccc(Cl)cn3)ncn1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is GKUYTAHTWLNBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2S.C2HF3O2/c1-20-28(26,27)14-4-2-12-6-7-25(15(12)8-14)18-9-17(22-11-23-18)24-16-5-3-13(19)10-21-16;3-2(4,5)1(6)7/h2-5,8-11,20H,6-7H2,1H3,(H,21,22,23,24);(H,6,7).

What are the key properties of 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid?

1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.92 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N-methyl-2,3-dihydroindole-6-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71139089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).