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

C22H23F4N5O3S2 — CID 145285660

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

(4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 145285660) has the molecular formula C22H23F4N5O3S2 and a molecular weight of 545.58 g/mol. Its IUPAC name is (4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 145285660
• Molecular Formula: C22H23F4N5O3S2
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.12
• IUPAC Name: (4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@H](CN1CC[C@H](C(F)(F)F)C[C@@H]1c1ccn[nH]1)CCO2
• InChI: InChI=1S/C22H23F4N5O3S2/c23-16-10-15-13(3-7-34-19(15)11-20(16)36(32,33)30-21-27-5-8-35-21)12-31-6-2-14(22(24,25)26)9-18(31)17-1-4-28-29-17/h1,4-5,8,10-11,13-14,18H,2-3,6-7,9,12H2,(H,27,30)(H,28,29)/t13-,14-,18+/m0/s1
• InChIKey: PPTRRHWJBYKLKB-SUNYJGFJSA-N
• XLogP: 4.69
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 145285660) is (4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@H](CN1CC[C@H](C(F)(F)F)C[C@@H]1c1ccn[nH]1)CCO2.

What is the InChIKey of (4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is PPTRRHWJBYKLKB-SUNYJGFJSA-N. The full InChI is InChI=1S/C22H23F4N5O3S2/c23-16-10-15-13(3-7-34-19(15)11-20(16)36(32,33)30-21-27-5-8-35-21)12-31-6-2-14(22(24,25)26)9-18(31)17-1-4-28-29-17/h1,4-5,8,10-11,13-14,18H,2-3,6-7,9,12H2,(H,27,30)(H,28,29)/t13-,14-,18+/m0/s1.

What are the key properties of (4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

(4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 545.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-fluoro-4-[[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 145285660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).