5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile

C23H23F4N7O2 — CID 138471899

About 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile

5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile (PubChem CID 138471899) has the molecular formula C23H23F4N7O2 and a molecular weight of 505.48 g/mol. Its IUPAC name is 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile
• PubChem CID: 138471899
• Molecular Formula: C23H23F4N7O2
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.18
• IUPAC Name: 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile
• SMILES: N#Cc1c(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)(F)F)cnn(C2CCCCO2)c1=O
• InChI: InChI=1S/C23H23F4N7O2/c24-15-5-4-14(17(9-15)23(25,26)27)12-33-19-6-7-32(13-18(19)30-31-33)20-11-29-34(22(35)16(20)10-28)21-3-1-2-8-36-21/h4-5,9,11,18-19,21H,1-3,6-8,12-13H2
• InChIKey: HBDKJXZVTVRKDR-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 99.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile?

The IUPAC name of 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile (CID 138471899) is 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile.

What is the SMILES notation for 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile?

The canonical SMILES for 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile is N#Cc1c(N2CCC3C(C2)N=NN3Cc2ccc(F)cc2C(F)(F)F)cnn(C2CCCCO2)c1=O.

What is the InChIKey of 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile?

The InChIKey is HBDKJXZVTVRKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N7O2/c24-15-5-4-14(17(9-15)23(25,26)27)12-33-19-6-7-32(13-18(19)30-31-33)20-11-29-34(22(35)16(20)10-28)21-3-1-2-8-36-21/h4-5,9,11,18-19,21H,1-3,6-8,12-13H2.

What are the key properties of 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile?

5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile has a molecular weight of 505.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 138471899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).