2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H24F3N7O4 — CID 146199693

About 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146199693) has the molecular formula C23H24F3N7O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 146199693
• Molecular Formula: C23H24F3N7O4
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3C(C)C)n1)CN(C(=O)OCC(F)(F)F)CC2
• InChI: InChI=1S/C23H24F3N7O4/c1-13(2)33-20(29-30-31-33)17-5-4-6-19(27-17)28-21(34)16-9-15-11-32(22(35)37-12-23(24,25)26)8-7-14(15)10-18(16)36-3/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,27,28,34)
• InChIKey: FFZKTNPCCJBERC-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146199693) is 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3C(C)C)n1)CN(C(=O)OCC(F)(F)F)CC2.

What is the InChIKey of 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is FFZKTNPCCJBERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O4/c1-13(2)33-20(29-30-31-33)17-5-4-6-19(27-17)28-21(34)16-9-15-11-32(22(35)37-12-23(24,25)26)8-7-14(15)10-18(16)36-3/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,27,28,34).

What are the key properties of 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 519.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146199693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).