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

C20H22F3N7O3S2 — CID 155148289

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

(4S)-4-[(2R,4S)-2-(2-aminopyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 155148289) has the molecular formula C20H22F3N7O3S2 and a molecular weight of 529.57 g/mol. Its IUPAC name is (4S)-4-[(2R,4S)-2-(2-aminopyrazol-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)-4-[(2R,4S)-2-(2-aminopyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 155148289
• Molecular Formula: C20H22F3N7O3S2
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.12
• IUPAC Name: (4S)-4-[(2R,4S)-2-(2-aminopyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: Nn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21
• InChI: InChI=1S/C20H22F3N7O3S2/c21-20(22,23)12-4-7-29(17(9-12)16-3-6-26-30(16)24)15-5-8-33-18-10-13(1-2-14(15)18)35(31,32)28-19-25-11-27-34-19/h1-3,6,10-12,15,17H,4-5,7-9,24H2,(H,25,27,28)/t12-,15-,17+/m0/s1
• InChIKey: LFXVWUBTALHGFE-YLQAJVPDSA-N
• XLogP: 3.09
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,4S)-2-(2-aminopyrazol-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)-4-[(2R,4S)-2-(2-aminopyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 155148289) is (4S)-4-[(2R,4S)-2-(2-aminopyrazol-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)-4-[(2R,4S)-2-(2-aminopyrazol-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)-4-[(2R,4S)-2-(2-aminopyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is Nn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.

What is the InChIKey of (4S)-4-[(2R,4S)-2-(2-aminopyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is LFXVWUBTALHGFE-YLQAJVPDSA-N. The full InChI is InChI=1S/C20H22F3N7O3S2/c21-20(22,23)12-4-7-29(17(9-12)16-3-6-26-30(16)24)15-5-8-33-18-10-13(1-2-14(15)18)35(31,32)28-19-25-11-27-34-19/h1-3,6,10-12,15,17H,4-5,7-9,24H2,(H,25,27,28)/t12-,15-,17+/m0/s1.

What are the key properties of (4S)-4-[(2R,4S)-2-(2-aminopyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-4-[(2R,4S)-2-(2-aminopyrazol-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 529.57 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2R,4S)-2-(2-aminopyrazol-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 155148289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).