QNHIJIWKQVMEET-SFHVURJKSA-N

C₂₅H₂₄F₃N₅O₃ — CID 121350567

About QNHIJIWKQVMEET-SFHVURJKSA-N

QNHIJIWKQVMEET-SFHVURJKSA-N (PubChem CID 121350567) has the molecular formula C₂₅H₂₄F₃N₅O₃ and a molecular weight of 499.49 g/mol. Its IUPAC name is (9S)-N-[6-(3-hydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: QNHIJIWKQVMEET-SFHVURJKSA-N
• PubChem CID: 121350567
• Molecular Formula: C₂₅H₂₄F₃N₅O₃
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.18
• IUPAC Name: (9S)-N-[6-(3-hydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: O=C(Nc1cccc(OCCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C25H24F3N5O3/c26-25(27,28)17-5-1-4-16(14-17)19-8-9-20-23(29-19)33(18-10-11-32(20)15-18)24(35)31-21-6-2-7-22(30-21)36-13-3-12-34/h1-2,4-9,14,18,34H,3,10-13,15H2,(H,30,31,35)/t18-/m0/s1
• InChIKey: QNHIJIWKQVMEET-SFHVURJKSA-N
• XLogP: 4.55
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of QNHIJIWKQVMEET-SFHVURJKSA-N?

The IUPAC name of QNHIJIWKQVMEET-SFHVURJKSA-N (CID 121350567) is (9S)-N-[6-(3-hydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for QNHIJIWKQVMEET-SFHVURJKSA-N?

The canonical SMILES for QNHIJIWKQVMEET-SFHVURJKSA-N is O=C(Nc1cccc(OCCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of QNHIJIWKQVMEET-SFHVURJKSA-N?

The InChIKey is QNHIJIWKQVMEET-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c26-25(27,28)17-5-1-4-16(14-17)19-8-9-20-23(29-19)33(18-10-11-32(20)15-18)24(35)31-21-6-2-7-22(30-21)36-13-3-12-34/h1-2,4-9,14,18,34H,3,10-13,15H2,(H,30,31,35)/t18-/m0/s1.

What are the key properties of QNHIJIWKQVMEET-SFHVURJKSA-N?

QNHIJIWKQVMEET-SFHVURJKSA-N has a molecular weight of 499.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for QNHIJIWKQVMEET-SFHVURJKSA-N is sourced from PubChem (CID 121350567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121350567 — identifiers, structure, computed properties (public domain)

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