(6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

C25H26F5N3O — CID 175054290

About (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

(6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (PubChem CID 175054290) has the molecular formula C25H26F5N3O and a molecular weight of 479.49 g/mol. Its IUPAC name is (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.

Molecular Properties

• Compound Name: (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
• PubChem CID: 175054290
• Molecular Formula: C25H26F5N3O
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.20
• IUPAC Name: (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
• SMILES: C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCC3CCCC3)cc2F)N1CC(F)(F)F
• InChI: InChI=1S/C25H26F5N3O/c1-14-8-18-17(6-7-22-19(18)11-31-32-22)24(33(14)13-25(28,29)30)23-20(26)9-16(10-21(23)27)34-12-15-4-2-3-5-15/h6-7,9-11,14-15,24H,2-5,8,12-13H2,1H3,(H,31,32)/t14-,24+/m1/s1
• InChIKey: KYMVVWRGSYMJJH-SHACYNPGSA-N
• XLogP: 6.31
• TPSA: 41.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.49
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?

The IUPAC name of (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (CID 175054290) is (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.

What is the SMILES notation for (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?

The canonical SMILES for (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCC3CCCC3)cc2F)N1CC(F)(F)F.

What is the InChIKey of (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?

The InChIKey is KYMVVWRGSYMJJH-SHACYNPGSA-N. The full InChI is InChI=1S/C25H26F5N3O/c1-14-8-18-17(6-7-22-19(18)11-31-32-22)24(33(14)13-25(28,29)30)23-20(26)9-16(10-21(23)27)34-12-15-4-2-3-5-15/h6-7,9-11,14-15,24H,2-5,8,12-13H2,1H3,(H,31,32)/t14-,24+/m1/s1.

What are the key properties of (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?

(6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline has a molecular weight of 479.49 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 175054290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).