OMIMPBRXUUZFEU-UHFFFAOYSA-N

C₂₇H₂₇F₆N₅O₄ — CID 121379519

About OMIMPBRXUUZFEU-UHFFFAOYSA-N

OMIMPBRXUUZFEU-UHFFFAOYSA-N (PubChem CID 121379519) has the molecular formula C₂₇H₂₇F₆N₅O₄ and a molecular weight of 599.53 g/mol. Its IUPAC name is 4-[2-[4-[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[1,5-a]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: OMIMPBRXUUZFEU-UHFFFAOYSA-N
• PubChem CID: 121379519
• Molecular Formula: C₂₇H₂₇F₆N₅O₄
• Molecular Weight: 599.53 g/mol
• Exact Mass: 599.20
• IUPAC Name: 4-[2-[4-[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[1,5-a]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(OCc2c(F)ccc(F)c2F)n2nc(C)c(-c3cnn(CCN4CCOCC4)c3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26F3N5O2.C2HF3O2/c1-16-11-22-24(18-13-29-32(14-18)6-5-31-7-9-34-10-8-31)17(2)30-33(22)23(12-16)35-15-19-20(26)3-4-21(27)25(19)28;3-2(4,5)1(6)7/h3-4,11-14H,5-10,15H2,1-2H3;(H,6,7)
• InChIKey: OMIMPBRXUUZFEU-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 94.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.53
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of OMIMPBRXUUZFEU-UHFFFAOYSA-N?

The IUPAC name of OMIMPBRXUUZFEU-UHFFFAOYSA-N (CID 121379519) is 4-[2-[4-[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[1,5-a]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for OMIMPBRXUUZFEU-UHFFFAOYSA-N?

The canonical SMILES for OMIMPBRXUUZFEU-UHFFFAOYSA-N is Cc1cc(OCc2c(F)ccc(F)c2F)n2nc(C)c(-c3cnn(CCN4CCOCC4)c3)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of OMIMPBRXUUZFEU-UHFFFAOYSA-N?

The InChIKey is OMIMPBRXUUZFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2.C2HF3O2/c1-16-11-22-24(18-13-29-32(14-18)6-5-31-7-9-34-10-8-31)17(2)30-33(22)23(12-16)35-15-19-20(26)3-4-21(27)25(19)28;3-2(4,5)1(6)7/h3-4,11-14H,5-10,15H2,1-2H3;(H,6,7).

What are the key properties of OMIMPBRXUUZFEU-UHFFFAOYSA-N?

OMIMPBRXUUZFEU-UHFFFAOYSA-N has a molecular weight of 599.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for OMIMPBRXUUZFEU-UHFFFAOYSA-N is sourced from PubChem (CID 121379519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121379519 — identifiers, structure, computed properties (public domain)

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