(4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C21H22F4N6O3S2 — CID 145285301

IUPAC(4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21
InChIInChI=1S/C21H22F4N6O3S2/c1-30-16(2-5-27-30)17-8-12(21(23,24)25)3-6-31(17)15-4-7-34-18-10-19(14(22)9-13(15)18)36(32,33)29-20-26-11-28-35-20/h2,5,9-12,15,17H,3-4,6-8H2,1H3,(H,26,28,29)/t12-,15-,17+/m0/s1
InChIKeyOUBJEYCVGWPORA-YLQAJVPDSA-N
MW546.57 g/mol
LogP4.05
Rot. Bonds5

About (4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 145285301) has the molecular formula C21H22F4N6O3S2 and a molecular weight of 546.57 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID145285301
Molecular FormulaC21H22F4N6O3S2
Molecular Weight546.57 g/mol
Exact Mass546.11
IUPAC Name(4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21
InChIInChI=1S/C21H22F4N6O3S2/c1-30-16(2-5-27-30)17-8-12(21(23,24)25)3-6-31(17)15-4-7-34-18-10-19(14(22)9-13(15)18)36(32,33)29-20-26-11-28-35-20/h2,5,9-12,15,17H,3-4,6-8H2,1H3,(H,26,28,29)/t12-,15-,17+/m0/s1
InChIKeyOUBJEYCVGWPORA-YLQAJVPDSA-N
XLogP4.05
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 145285301) is (4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21.
What is the InChIKey of (4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is OUBJEYCVGWPORA-YLQAJVPDSA-N. The full InChI is InChI=1S/C21H22F4N6O3S2/c1-30-16(2-5-27-30)17-8-12(21(23,24)25)3-6-31(17)15-4-7-34-18-10-19(14(22)9-13(15)18)36(32,33)29-20-26-11-28-35-20/h2,5,9-12,15,17H,3-4,6-8H2,1H3,(H,26,28,29)/t12-,15-,17+/m0/s1.
What are the key properties of (4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 546.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 145285301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).