4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one

C26H22F3N5O2 — CID 176586325

About 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one

4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one (PubChem CID 176586325) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one
• PubChem CID: 176586325
• Molecular Formula: C26H22F3N5O2
• Molecular Weight: 493.49 g/mol
• Exact Mass: 493.17
• IUPAC Name: 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one
• SMILES: [C-]#[N+]c1cc(COC2CC2)c(C(F)(F)F)cc1-c1c(-c2ccc3c(=O)[nH]cc(CN)c3c2)cnn1C
• InChI: InChI=1S/C26H22F3N5O2/c1-31-23-8-15(13-36-17-4-5-17)22(26(27,28)29)9-20(23)24-21(12-33-34(24)2)14-3-6-18-19(7-14)16(10-30)11-32-25(18)35/h3,6-9,11-12,17H,4-5,10,13,30H2,2H3,(H,32,35)
• InChIKey: KNXJMLKSXZSXTF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 90.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one?

The IUPAC name of 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one (CID 176586325) is 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one.

What is the SMILES notation for 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one?

The canonical SMILES for 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one is [C-]#[N+]c1cc(COC2CC2)c(C(F)(F)F)cc1-c1c(-c2ccc3c(=O)[nH]cc(CN)c3c2)cnn1C.

What is the InChIKey of 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one?

The InChIKey is KNXJMLKSXZSXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-31-23-8-15(13-36-17-4-5-17)22(26(27,28)29)9-20(23)24-21(12-33-34(24)2)14-3-6-18-19(7-14)16(10-30)11-32-25(18)35/h3,6-9,11-12,17H,4-5,10,13,30H2,2H3,(H,32,35).

What are the key properties of 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one?

4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one has a molecular weight of 493.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 176586325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).