1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol

C25H26F3N3O — CID 143024718

IUPAC1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2c([nH]1)NNC(c1ccccc1)=C2)C(F)(F)F)c1ccccc1
InChIInChI=1S/C25H26F3N3O/c1-23(2,19-11-7-4-8-12-19)16-24(32,25(26,27)28)15-20-13-18-14-21(30-31-22(18)29-20)17-9-5-3-6-10-17/h3-14,29-32H,15-16H2,1-2H3
InChIKeyIKNXYMNQOMWBPV-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.65
Rot. Bonds6

About 1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol

1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol (PubChem CID 143024718) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol
PubChem CID143024718
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2c([nH]1)NNC(c1ccccc1)=C2)C(F)(F)F)c1ccccc1
InChIInChI=1S/C25H26F3N3O/c1-23(2,19-11-7-4-8-12-19)16-24(32,25(26,27)28)15-20-13-18-14-21(30-31-22(18)29-20)17-9-5-3-6-10-17/h3-14,29-32H,15-16H2,1-2H3
InChIKeyIKNXYMNQOMWBPV-UHFFFAOYSA-N
XLogP5.65
TPSA60.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol (CID 143024718) is 1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol is CC(C)(CC(O)(Cc1cc2c([nH]1)NNC(c1ccccc1)=C2)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol?
The InChIKey is IKNXYMNQOMWBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O/c1-23(2,19-11-7-4-8-12-19)16-24(32,25(26,27)28)15-20-13-18-14-21(30-31-22(18)29-20)17-9-5-3-6-10-17/h3-14,29-32H,15-16H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol?
1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol has a molecular weight of 441.50 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol is sourced from PubChem (CID 143024718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).