6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine

C38H46F3N3O — CID 155584633

About 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine

6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine (PubChem CID 155584633) has the molecular formula C38H46F3N3O and a molecular weight of 617.80 g/mol. Its IUPAC name is 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine
• PubChem CID: 155584633
• Molecular Formula: C38H46F3N3O
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.36
• IUPAC Name: 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine
• SMILES: CC.CC1CCC1.CCC#Cc1ccc(O)cn1.Cc1cc(-c2cnc(C)c(C(F)(F)F)c2)ccc1-c1cnccc1C(C)C
• InChI: InChI=1S/C22H21F3N2.C9H9NO.C5H10.C2H6/c1-13(2)18-7-8-26-12-20(18)19-6-5-16(9-14(19)3)17-10-21(22(23,24)25)15(4)27-11-17;1-2-3-4-8-5-6-9(11)7-10-8;1-5-3-2-4-5;1-2/h5-13H,1-4H3;5-7,11H,2H2,1H3;5H,2-4H2,1H3;1-2H3
• InChIKey: OZSGPBWXLBTSBN-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 58.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine?

The IUPAC name of 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine (CID 155584633) is 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine.

What is the SMILES notation for 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine?

The canonical SMILES for 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine is CC.CC1CCC1.CCC#Cc1ccc(O)cn1.Cc1cc(-c2cnc(C)c(C(F)(F)F)c2)ccc1-c1cnccc1C(C)C.

What is the InChIKey of 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine?

The InChIKey is OZSGPBWXLBTSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2.C9H9NO.C5H10.C2H6/c1-13(2)18-7-8-26-12-20(18)19-6-5-16(9-14(19)3)17-10-21(22(23,24)25)15(4)27-11-17;1-2-3-4-8-5-6-9(11)7-10-8;1-5-3-2-4-5;1-2/h5-13H,1-4H3;5-7,11H,2H2,1H3;5H,2-4H2,1H3;1-2H3.

What are the key properties of 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine?

6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine has a molecular weight of 617.80 g/mol, XLogP of 10.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 155584633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).