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

C23H24F3N7O5 — CID 142483938

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

2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142483938) has the molecular formula C23H24F3N7O5 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 142483938
• Molecular Formula: C23H24F3N7O5
• Molecular Weight: 535.48 g/mol
• Exact Mass: 535.18
• IUPAC Name: 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C(=O)OCC(F)(F)F)CC2
• InChI: InChI=1S/C23H24F3N7O5/c1-13(11-34)33-20(29-30-31-33)17-4-3-5-19(27-17)28-21(35)16-8-15-10-32(22(36)38-12-23(24,25)26)7-6-14(15)9-18(16)37-2/h3-5,8-9,13,34H,6-7,10-12H2,1-2H3,(H,27,28,35)/t13-/m1/s1
• InChIKey: JJOVVAKGKYXMBU-CYBMUJFWSA-N
• XLogP: 2.61
• TPSA: 144.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142483938) is 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C(=O)OCC(F)(F)F)CC2.

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

The InChIKey is JJOVVAKGKYXMBU-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24F3N7O5/c1-13(11-34)33-20(29-30-31-33)17-4-3-5-19(27-17)28-21(35)16-8-15-10-32(22(36)38-12-23(24,25)26)7-6-14(15)9-18(16)37-2/h3-5,8-9,13,34H,6-7,10-12H2,1-2H3,(H,27,28,35)/t13-/m1/s1.

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

2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 535.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142483938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).