(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide

C25H20F4N4O3S — CID 126650434

About (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126650434) has the molecular formula C25H20F4N4O3S and a molecular weight of 532.52 g/mol. Its IUPAC name is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 126650434
• Molecular Formula: C25H20F4N4O3S
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.12
• IUPAC Name: (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
• InChI: InChI=1S/C25H20F4N4O3S/c1-33-21(9-11-30-33)20-13-15(25(27,28)29)5-7-17(20)18-10-12-36-22-14-16(6-8-19(18)22)37(34,35)32-24-4-2-3-23(26)31-24/h2-9,11,13-14,18H,10,12H2,1H3,(H,31,32)/t18-/m0/s1
• InChIKey: ZDBDILFMVHVHPE-SFHVURJKSA-N
• XLogP: 5.36
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126650434) is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21.

What is the InChIKey of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is ZDBDILFMVHVHPE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20F4N4O3S/c1-33-21(9-11-30-33)20-13-15(25(27,28)29)5-7-17(20)18-10-12-36-22-14-16(6-8-19(18)22)37(34,35)32-24-4-2-3-23(26)31-24/h2-9,11,13-14,18H,10,12H2,1H3,(H,31,32)/t18-/m0/s1.

What are the key properties of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 532.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126650434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).