8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C22H23F3N6O — CID 174618240

About 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 174618240) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

• Compound Name: 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
• PubChem CID: 174618240
• Molecular Formula: C22H23F3N6O
• Molecular Weight: 444.46 g/mol
• Exact Mass: 444.19
• IUPAC Name: 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
• SMILES: Cc1nn(C)cc1Nc1cc(Nc2cccc3c2C(C=O)N(C)CC3)c(C(F)(F)F)cn1
• InChI: InChI=1S/C22H23F3N6O/c1-13-18(11-31(3)29-13)28-20-9-17(15(10-26-20)22(23,24)25)27-16-6-4-5-14-7-8-30(2)19(12-32)21(14)16/h4-6,9-12,19H,7-8H2,1-3H3,(H2,26,27,28)
• InChIKey: XYTUFTJGFZCDPH-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.46
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

The IUPAC name of 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 174618240) is 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

What is the SMILES notation for 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

The canonical SMILES for 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is Cc1nn(C)cc1Nc1cc(Nc2cccc3c2C(C=O)N(C)CC3)c(C(F)(F)F)cn1.

What is the InChIKey of 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

The InChIKey is XYTUFTJGFZCDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-13-18(11-31(3)29-13)28-20-9-17(15(10-26-20)22(23,24)25)27-16-6-4-5-14-7-8-30(2)19(12-32)21(14)16/h4-6,9-12,19H,7-8H2,1-3H3,(H2,26,27,28).

What are the key properties of 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?

8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 444.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 174618240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).