(2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C24H32F3N5O4S — CID 66582405

About (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

(2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582405) has the molecular formula C24H32F3N5O4S and a molecular weight of 543.61 g/mol. Its IUPAC name is (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 66582405
• Molecular Formula: C24H32F3N5O4S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.21
• IUPAC Name: (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• SMILES: C[C@@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C24H32F3N5O4S/c1-17-16-36-12-11-30(17)14-20-15-31(37(34,35)21-7-8-22(28)29-13-21)9-10-32(20)19-5-3-18(4-6-19)23(2,33)24(25,26)27/h3-8,13,17,20,33H,9-12,14-16H2,1-2H3,(H2,28,29)/t17-,20+,23-/m1/s1
• InChIKey: VQLCDVDEIIOMDL-DHJUGAMNSA-N
• XLogP: 2.03
• TPSA: 112.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582405) is (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is C[C@@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1.

What is the InChIKey of (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is VQLCDVDEIIOMDL-DHJUGAMNSA-N. The full InChI is InChI=1S/C24H32F3N5O4S/c1-17-16-36-12-11-30(17)14-20-15-31(37(34,35)21-7-8-22(28)29-13-21)9-10-32(20)19-5-3-18(4-6-19)23(2,33)24(25,26)27/h3-8,13,17,20,33H,9-12,14-16H2,1-2H3,(H2,28,29)/t17-,20+,23-/m1/s1.

What are the key properties of (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

(2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 543.61 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).