(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C25H22F3N5O3S — CID 135193611

About (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135193611) has the molecular formula C25H22F3N5O3S and a molecular weight of 529.54 g/mol. Its IUPAC name is (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 135193611
• Molecular Formula: C25H22F3N5O3S
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.14
• IUPAC Name: (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc3c(c2)OCC[C@@H]3c2ccc(C(F)(F)F)cc2-c2ccnn2C)n1
• InChI: InChI=1S/C25H22F3N5O3S/c1-15-7-10-29-24(31-15)32-37(34,35)17-4-6-20-19(9-12-36-23(20)14-17)18-5-3-16(25(26,27)28)13-21(18)22-8-11-30-33(22)2/h3-8,10-11,13-14,19H,9,12H2,1-2H3,(H,29,31,32)/t19-/m1/s1
• InChIKey: GXVCUPOLRWSMEK-LJQANCHMSA-N
• XLogP: 4.92
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135193611) is (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

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

The canonical SMILES for (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is Cc1ccnc(NS(=O)(=O)c2ccc3c(c2)OCC[C@@H]3c2ccc(C(F)(F)F)cc2-c2ccnn2C)n1.

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

The InChIKey is GXVCUPOLRWSMEK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22F3N5O3S/c1-15-7-10-29-24(31-15)32-37(34,35)17-4-6-20-19(9-12-36-23(20)14-17)18-5-3-16(25(26,27)28)13-21(18)22-8-11-30-33(22)2/h3-8,10-11,13-14,19H,9,12H2,1-2H3,(H,29,31,32)/t19-/m1/s1.

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

(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 529.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135193611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).