(3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

C24H21F4N5O3S — CID 170282445

About (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

(3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (PubChem CID 170282445) has the molecular formula C24H21F4N5O3S and a molecular weight of 535.52 g/mol. Its IUPAC name is (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
• PubChem CID: 170282445
• Molecular Formula: C24H21F4N5O3S
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.13
• IUPAC Name: (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
• SMILES: O=S(=O)(c1ccc(-c2cc(F)c3[nH]ncc3c2)cc1)N1CC[C@@H](Nc2ccc(C(F)(F)F)cn2)[C@@H](O)C1
• InChI: InChI=1S/C24H21F4N5O3S/c25-19-10-15(9-16-11-30-32-23(16)19)14-1-4-18(5-2-14)37(35,36)33-8-7-20(21(34)13-33)31-22-6-3-17(12-29-22)24(26,27)28/h1-6,9-12,20-21,34H,7-8,13H2,(H,29,31)(H,30,32)/t20-,21+/m1/s1
• InChIKey: ZRVQZZPACCVWNX-RTWAWAEBSA-N
• XLogP: 4.02
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

The IUPAC name of (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (CID 170282445) is (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.

What is the SMILES notation for (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

The canonical SMILES for (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is O=S(=O)(c1ccc(-c2cc(F)c3[nH]ncc3c2)cc1)N1CC[C@@H](Nc2ccc(C(F)(F)F)cn2)[C@@H](O)C1.

What is the InChIKey of (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

The InChIKey is ZRVQZZPACCVWNX-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H21F4N5O3S/c25-19-10-15(9-16-11-30-32-23(16)19)14-1-4-18(5-2-14)37(35,36)33-8-7-20(21(34)13-33)31-22-6-3-17(12-29-22)24(26,27)28/h1-6,9-12,20-21,34H,7-8,13H2,(H,29,31)(H,30,32)/t20-,21+/m1/s1.

What are the key properties of (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

(3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol has a molecular weight of 535.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is sourced from PubChem (CID 170282445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).