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

C21H22F4N6O4S2 — CID 145285208

IUPAC(4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1[C@@H]1C[C@H](OC(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21
InChIInChI=1S/C21H22F4N6O4S2/c1-30-16(2-5-27-30)17-8-12(35-21(23,24)25)3-6-31(17)15-4-7-34-18-10-19(14(22)9-13(15)18)37(32,33)29-20-26-11-28-36-20/h2,5,9-12,15,17H,3-4,6-8H2,1H3,(H,26,28,29)/t12-,15+,17+/m1/s1
InChIKeyTVMPWLBHDGYDIX-PVUWLOKVSA-N
MW562.57 g/mol
LogP3.78
Rot. Bonds6

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

(4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 145285208) has the molecular formula C21H22F4N6O4S2 and a molecular weight of 562.57 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)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-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID145285208
Molecular FormulaC21H22F4N6O4S2
Molecular Weight562.57 g/mol
Exact Mass562.11
IUPAC Name(4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1[C@@H]1C[C@H](OC(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21
InChIInChI=1S/C21H22F4N6O4S2/c1-30-16(2-5-27-30)17-8-12(35-21(23,24)25)3-6-31(17)15-4-7-34-18-10-19(14(22)9-13(15)18)37(32,33)29-20-26-11-28-36-20/h2,5,9-12,15,17H,3-4,6-8H2,1H3,(H,26,28,29)/t12-,15+,17+/m1/s1
InChIKeyTVMPWLBHDGYDIX-PVUWLOKVSA-N
XLogP3.78
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)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-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)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-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 145285208) is (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)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-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)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-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is Cn1nccc1[C@@H]1C[C@H](OC(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21.
What is the InChIKey of (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is TVMPWLBHDGYDIX-PVUWLOKVSA-N. The full InChI is InChI=1S/C21H22F4N6O4S2/c1-30-16(2-5-27-30)17-8-12(35-21(23,24)25)3-6-31(17)15-4-7-34-18-10-19(14(22)9-13(15)18)37(32,33)29-20-26-11-28-36-20/h2,5,9-12,15,17H,3-4,6-8H2,1H3,(H,26,28,29)/t12-,15+,17+/m1/s1.
What are the key properties of (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 562.57 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 145285208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).