QHFINMVHQIFTQX-JSOSNVBQSA-N

C₄₈H₄₂F₆N₁₀O₈ — CID 126708728

About QHFINMVHQIFTQX-JSOSNVBQSA-N

QHFINMVHQIFTQX-JSOSNVBQSA-N (PubChem CID 126708728) has the molecular formula C₄₈H₄₂F₆N₁₀O₈ and a molecular weight of 1000.91 g/mol. Its IUPAC name is 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: QHFINMVHQIFTQX-JSOSNVBQSA-N
• PubChem CID: 126708728
• Molecular Formula: C₄₈H₄₂F₆N₁₀O₈
• Molecular Weight: 1000.91 g/mol
• Exact Mass: 1000.31
• IUPAC Name: 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(C)nc3c(OC[C@H](O)COc4ncc(NC(=O)c5c(C)nc6c(OC[C@H](O)CO)cc(-c7ccccc7C(F)(F)F)nn56)cc4C)cc(-c4ccccc4C(F)(F)F)nn23)cn1
• InChI: InChI=1S/C48H42F6N10O8/c1-24-15-29(60-45(69)41-27(4)58-42-38(70-21-30(66)20-65)16-36(62-64(41)42)32-9-5-7-11-34(32)47(49,50)51)19-56-46(24)72-23-31(67)22-71-39-17-37(33-10-6-8-12-35(33)48(52,53)54)61-63-40(26(3)57-43(39)63)44(68)59-28-14-13-25(2)55-18-28/h5-19,30-31,65-67H,20-23H2,1-4H3,(H,59,68)(H,60,69)/t30-,31+/m1/s1
• InChIKey: QHFINMVHQIFTQX-JSOSNVBQSA-N
• XLogP: 7.22
• TPSA: 232.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.91
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of QHFINMVHQIFTQX-JSOSNVBQSA-N?

The IUPAC name of QHFINMVHQIFTQX-JSOSNVBQSA-N (CID 126708728) is 8-[(2R)-2,3-dihydroxypropoxy]-N-[6-[(2S)-2-hydroxy-3-[2-methyl-3-[(6-methyl-3-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]oxypropoxy]-5-methyl-3-pyridinyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for QHFINMVHQIFTQX-JSOSNVBQSA-N?

The canonical SMILES for QHFINMVHQIFTQX-JSOSNVBQSA-N is Cc1ccc(NC(=O)c2c(C)nc3c(OC[C@H](O)COc4ncc(NC(=O)c5c(C)nc6c(OC[C@H](O)CO)cc(-c7ccccc7C(F)(F)F)nn56)cc4C)cc(-c4ccccc4C(F)(F)F)nn23)cn1.

What is the InChIKey of QHFINMVHQIFTQX-JSOSNVBQSA-N?

The InChIKey is QHFINMVHQIFTQX-JSOSNVBQSA-N. The full InChI is InChI=1S/C48H42F6N10O8/c1-24-15-29(60-45(69)41-27(4)58-42-38(70-21-30(66)20-65)16-36(62-64(41)42)32-9-5-7-11-34(32)47(49,50)51)19-56-46(24)72-23-31(67)22-71-39-17-37(33-10-6-8-12-35(33)48(52,53)54)61-63-40(26(3)57-43(39)63)44(68)59-28-14-13-25(2)55-18-28/h5-19,30-31,65-67H,20-23H2,1-4H3,(H,59,68)(H,60,69)/t30-,31+/m1/s1.

What are the key properties of QHFINMVHQIFTQX-JSOSNVBQSA-N?

QHFINMVHQIFTQX-JSOSNVBQSA-N has a molecular weight of 1000.91 g/mol, XLogP of 7.22, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for QHFINMVHQIFTQX-JSOSNVBQSA-N is sourced from PubChem (CID 126708728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126708728 — identifiers, structure, computed properties (public domain)

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