8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one

C26H27F3N4O2 — CID 169194724

About 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one

8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one (PubChem CID 169194724) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one.

Molecular Properties

• Compound Name: 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one
• PubChem CID: 169194724
• Molecular Formula: C26H27F3N4O2
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.21
• IUPAC Name: 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one
• SMILES: Cc1nnc(N[C@H](C)c2cc(F)cc(C(F)(F)CO)c2)c2cc3c(cc12)C1(CCCC1)C(=O)N3C
• InChI: InChI=1S/C26H27F3N4O2/c1-14(16-8-17(10-18(27)9-16)26(28,29)13-34)30-23-20-12-22-21(11-19(20)15(2)31-32-23)25(6-4-5-7-25)24(35)33(22)3/h8-12,14,34H,4-7,13H2,1-3H3,(H,30,32)/t14-/m1/s1
• InChIKey: SZQXRPURAIUUPF-CQSZACIVSA-N
• XLogP: 5.12
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one?

The IUPAC name of 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one (CID 169194724) is 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one.

What is the SMILES notation for 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one?

The canonical SMILES for 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one is Cc1nnc(N[C@H](C)c2cc(F)cc(C(F)(F)CO)c2)c2cc3c(cc12)C1(CCCC1)C(=O)N3C.

What is the InChIKey of 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one?

The InChIKey is SZQXRPURAIUUPF-CQSZACIVSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-14(16-8-17(10-18(27)9-16)26(28,29)13-34)30-23-20-12-22-21(11-19(20)15(2)31-32-23)25(6-4-5-7-25)24(35)33(22)3/h8-12,14,34H,4-7,13H2,1-3H3,(H,30,32)/t14-/m1/s1.

What are the key properties of 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one?

8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one has a molecular weight of 484.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one is sourced from PubChem (CID 169194724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).