AACQUKSAZBPAQQ-XGCWNURASA-N

C₂₈H₃₄F₄N₄O — CID 134544774

About AACQUKSAZBPAQQ-XGCWNURASA-N

AACQUKSAZBPAQQ-XGCWNURASA-N (PubChem CID 134544774) has the molecular formula C₂₈H₃₄F₄N₄O and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

• Compound Name: AACQUKSAZBPAQQ-XGCWNURASA-N
• PubChem CID: 134544774
• Molecular Formula: C₂₈H₃₄F₄N₄O
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.27
• IUPAC Name: 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• SMILES: CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1
• InChI: InChI=1S/C28H34F4N4O/c1-3-4-9-35-13-19(14-35)33-18-11-22(29)25(23(30)12-18)27-26-21(20-7-5-6-8-24(20)34-26)10-17(2)36(27)15-28(31,32)16-37/h5-8,11-12,17,19,27,33-34,37H,3-4,9-10,13-16H2,1-2H3/t17-,27-/m1/s1
• InChIKey: AACQUKSAZBPAQQ-XGCWNURASA-N
• XLogP: 5.31
• TPSA: 54.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of AACQUKSAZBPAQQ-XGCWNURASA-N?

The IUPAC name of AACQUKSAZBPAQQ-XGCWNURASA-N (CID 134544774) is 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

What is the SMILES notation for AACQUKSAZBPAQQ-XGCWNURASA-N?

The canonical SMILES for AACQUKSAZBPAQQ-XGCWNURASA-N is CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.

What is the InChIKey of AACQUKSAZBPAQQ-XGCWNURASA-N?

The InChIKey is AACQUKSAZBPAQQ-XGCWNURASA-N. The full InChI is InChI=1S/C28H34F4N4O/c1-3-4-9-35-13-19(14-35)33-18-11-22(29)25(23(30)12-18)27-26-21(20-7-5-6-8-24(20)34-26)10-17(2)36(27)15-28(31,32)16-37/h5-8,11-12,17,19,27,33-34,37H,3-4,9-10,13-16H2,1-2H3/t17-,27-/m1/s1.

What are the key properties of AACQUKSAZBPAQQ-XGCWNURASA-N?

AACQUKSAZBPAQQ-XGCWNURASA-N has a molecular weight of 518.60 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for AACQUKSAZBPAQQ-XGCWNURASA-N is sourced from PubChem (CID 134544774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134544774 — identifiers, structure, computed properties (public domain)

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