5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid

C24H23ClF5N5O4S — CID 146565778

About 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid

5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146565778) has the molecular formula C24H23ClF5N5O4S and a molecular weight of 607.99 g/mol. Its IUPAC name is 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146565778
• Molecular Formula: C24H23ClF5N5O4S
• Molecular Weight: 607.99 g/mol
• Exact Mass: 607.11
• IUPAC Name: 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(Nc1cccc(F)n1)c1cnc(NCc2c(F)cccc2CN2CCCC2)c(Cl)c1
• InChI: InChI=1S/C22H22ClF2N5O2S.C2HF3O2/c23-18-11-16(33(31,32)29-21-8-4-7-20(25)28-21)12-26-22(18)27-13-17-15(5-3-6-19(17)24)14-30-9-1-2-10-30;3-2(4,5)1(6)7/h3-8,11-12H,1-2,9-10,13-14H2,(H,26,27)(H,28,29);(H,6,7)
• InChIKey: YDBQTVIXPSRFPJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.99
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (CID 146565778) is 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Nc1cccc(F)n1)c1cnc(NCc2c(F)cccc2CN2CCCC2)c(Cl)c1.

What is the InChIKey of 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is YDBQTVIXPSRFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2S.C2HF3O2/c23-18-11-16(33(31,32)29-21-8-4-7-20(25)28-21)12-26-22(18)27-13-17-15(5-3-6-19(17)24)14-30-9-1-2-10-30;3-2(4,5)1(6)7/h3-8,11-12H,1-2,9-10,13-14H2,(H,26,27)(H,28,29);(H,6,7).

What are the key properties of 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?

5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 607.99 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146565778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).