YLLAWRRWJYRABQ-DGCLKSJQSA-N

C₂₁H₂₄F₄N₆O₅S — CID 146657471

About YLLAWRRWJYRABQ-DGCLKSJQSA-N

YLLAWRRWJYRABQ-DGCLKSJQSA-N (PubChem CID 146657471) has the molecular formula C₂₁H₂₄F₄N₆O₅S and a molecular weight of 548.52 g/mol. Its IUPAC name is (5R,11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(methanesulfonamidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: YLLAWRRWJYRABQ-DGCLKSJQSA-N
• PubChem CID: 146657471
• Molecular Formula: C₂₁H₂₄F₄N₆O₅S
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.15
• IUPAC Name: (5R,11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(methanesulfonamidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N(C)O[C@H](CNS(C)(=O)=O)C3
• InChI: InChI=1S/C21H24F4N6O5S/c1-11-6-17-14(10-30(11)20(33)27-12-4-5-16(22)15(7-12)21(23,24)25)18-19(32)29(2)36-13(9-31(18)28-17)8-26-37(3,34)35/h4-5,7,11,13,26H,6,8-10H2,1-3H3,(H,27,33)/t11-,13-/m1/s1
• InChIKey: YLLAWRRWJYRABQ-DGCLKSJQSA-N
• XLogP: 1.95
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of YLLAWRRWJYRABQ-DGCLKSJQSA-N?

The IUPAC name of YLLAWRRWJYRABQ-DGCLKSJQSA-N (CID 146657471) is (5R,11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(methanesulfonamidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for YLLAWRRWJYRABQ-DGCLKSJQSA-N?

The canonical SMILES for YLLAWRRWJYRABQ-DGCLKSJQSA-N is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N(C)O[C@H](CNS(C)(=O)=O)C3.

What is the InChIKey of YLLAWRRWJYRABQ-DGCLKSJQSA-N?

The InChIKey is YLLAWRRWJYRABQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C21H24F4N6O5S/c1-11-6-17-14(10-30(11)20(33)27-12-4-5-16(22)15(7-12)21(23,24)25)18-19(32)29(2)36-13(9-31(18)28-17)8-26-37(3,34)35/h4-5,7,11,13,26H,6,8-10H2,1-3H3,(H,27,33)/t11-,13-/m1/s1.

What are the key properties of YLLAWRRWJYRABQ-DGCLKSJQSA-N?

YLLAWRRWJYRABQ-DGCLKSJQSA-N has a molecular weight of 548.52 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for YLLAWRRWJYRABQ-DGCLKSJQSA-N is sourced from PubChem (CID 146657471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146657471 — identifiers, structure, computed properties (public domain)

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