[3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate

C27H22F3N5O4 — CID 67339570

About [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate

[3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67339570) has the molecular formula C27H22F3N5O4 and a molecular weight of 537.50 g/mol. Its IUPAC name is [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 67339570
• Molecular Formula: C27H22F3N5O4
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.16
• IUPAC Name: [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate
• SMILES: CN1C(C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)Cc2ccccc2C1OC(=O)C(F)(F)F
• InChI: InChI=1S/C27H22F3N5O4/c1-34-21(13-15-5-2-3-7-19(15)25(34)39-26(38)27(28,29)30)24(37)32-17-9-11-18(12-10-17)35-14-16-6-4-8-20(23(31)36)22(16)33-35/h2-12,14,21,25H,13H2,1H3,(H2,31,36)(H,32,37)
• InChIKey: GPVSVOCKEXPUAL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate (CID 67339570) is [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate is CN1C(C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)Cc2ccccc2C1OC(=O)C(F)(F)F.

What is the InChIKey of [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is GPVSVOCKEXPUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O4/c1-34-21(13-15-5-2-3-7-19(15)25(34)39-26(38)27(28,29)30)24(37)32-17-9-11-18(12-10-17)35-14-16-6-4-8-20(23(31)36)22(16)33-35/h2-12,14,21,25H,13H2,1H3,(H2,31,36)(H,32,37).

What are the key properties of [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate?

[3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 537.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67339570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).