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

C22H22F4N6O3S — CID 155529277

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

(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 155529277) has the molecular formula C22H22F4N6O3S and a molecular weight of 526.52 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 155529277
• Molecular Formula: C22H22F4N6O3S
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.14
• IUPAC Name: (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccn[nH]1)CCO2
• InChI: InChI=1S/C22H22F4N6O3S/c23-15-10-14-17(32-7-3-13(22(24,25)26)9-18(32)16-1-6-29-30-16)4-8-35-19(14)11-20(15)36(33,34)31-21-2-5-27-12-28-21/h1-2,5-6,10-13,17-18H,3-4,7-9H2,(H,29,30)(H,27,28,31)/t13-,17-,18+/m0/s1
• InChIKey: HSQHJTCGHCOOOM-DOPJRALCSA-N
• XLogP: 3.98
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 155529277) is (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

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

The canonical SMILES for (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccn[nH]1)CCO2.

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

The InChIKey is HSQHJTCGHCOOOM-DOPJRALCSA-N. The full InChI is InChI=1S/C22H22F4N6O3S/c23-15-10-14-17(32-7-3-13(22(24,25)26)9-18(32)16-1-6-29-30-16)4-8-35-19(14)11-20(15)36(33,34)31-21-2-5-27-12-28-21/h1-2,5-6,10-13,17-18H,3-4,7-9H2,(H,29,30)(H,27,28,31)/t13-,17-,18+/m0/s1.

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

(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 526.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 155529277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).