QYMNICHTIQCNHB-UHFFFAOYSA-N

C₄₆H₃₇F₆N₁₁O₄ — CID 123391333

About QYMNICHTIQCNHB-UHFFFAOYSA-N

QYMNICHTIQCNHB-UHFFFAOYSA-N (PubChem CID 123391333) has the molecular formula C₄₆H₃₇F₆N₁₁O₄ and a molecular weight of 921.86 g/mol. Its IUPAC name is N-[6-(3,3-diethylazetidin-1-yl)-2-pyridinyl]-8-[[6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]oxymethyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: QYMNICHTIQCNHB-UHFFFAOYSA-N
• PubChem CID: 123391333
• Molecular Formula: C₄₆H₃₇F₆N₁₁O₄
• Molecular Weight: 921.86 g/mol
• Exact Mass: 921.29
• IUPAC Name: N-[6-(3,3-diethylazetidin-1-yl)-2-pyridinyl]-8-[[6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]oxymethyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CCC1(CC)CN(c2cccc(NC(=O)c3cnc4c(COc5cccc(NC(=O)c6cnn7ccc(-c8ccccc8OC(F)(F)F)nc67)n5)cc(-c5ccccc5C(F)(F)F)nn34)n2)C1
• InChI: InChI=1S/C46H37F6N11O4/c1-3-44(4-2)25-61(26-44)38-17-9-15-36(56-38)59-43(65)34-23-53-40-27(21-33(60-63(34)40)28-11-5-7-13-31(28)45(47,48)49)24-66-39-18-10-16-37(57-39)58-42(64)30-22-54-62-20-19-32(55-41(30)62)29-12-6-8-14-35(29)67-46(50,51)52/h5-23H,3-4,24-26H2,1-2H3,(H,56,59,65)(H,57,58,64)
• InChIKey: QYMNICHTIQCNHB-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 166.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.86
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of QYMNICHTIQCNHB-UHFFFAOYSA-N (CID 123391333) is N-[6-(3,3-diethylazetidin-1-yl)-2-pyridinyl]-8-[[6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]oxymethyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for QYMNICHTIQCNHB-UHFFFAOYSA-N is CCC1(CC)CN(c2cccc(NC(=O)c3cnc4c(COc5cccc(NC(=O)c6cnn7ccc(-c8ccccc8OC(F)(F)F)nc67)n5)cc(-c5ccccc5C(F)(F)F)nn34)n2)C1.

What is the InChIKey of QYMNICHTIQCNHB-UHFFFAOYSA-N?

The InChIKey is QYMNICHTIQCNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37F6N11O4/c1-3-44(4-2)25-61(26-44)38-17-9-15-36(56-38)59-43(65)34-23-53-40-27(21-33(60-63(34)40)28-11-5-7-13-31(28)45(47,48)49)24-66-39-18-10-16-37(57-39)58-42(64)30-22-54-62-20-19-32(55-41(30)62)29-12-6-8-14-35(29)67-46(50,51)52/h5-23H,3-4,24-26H2,1-2H3,(H,56,59,65)(H,57,58,64).

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

QYMNICHTIQCNHB-UHFFFAOYSA-N has a molecular weight of 921.86 g/mol, XLogP of 9.52, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for QYMNICHTIQCNHB-UHFFFAOYSA-N is sourced from PubChem (CID 123391333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123391333 — identifiers, structure, computed properties (public domain)

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