5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one

C25H21F4N5O4 — CID 24958371

About 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one

5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 24958371) has the molecular formula C25H21F4N5O4 and a molecular weight of 531.47 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 24958371
• Molecular Formula: C25H21F4N5O4
• Molecular Weight: 531.47 g/mol
• Exact Mass: 531.15
• IUPAC Name: 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: Cn1cnc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cn(CC(O)CO)c2c1=O
• InChI: InChI=1S/C25H21F4N5O4/c1-32-13-30-21-19(11-33(10-18(36)12-35)22(21)23(32)37)24(38,25(27,28)29)15-2-7-20-14(8-15)9-31-34(20)17-5-3-16(26)4-6-17/h2-9,11,13,18,35-36,38H,10,12H2,1H3
• InChIKey: POTHGWYMAYWCFS-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 118.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one (CID 24958371) is 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one is Cn1cnc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cn(CC(O)CO)c2c1=O.

What is the InChIKey of 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is POTHGWYMAYWCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O4/c1-32-13-30-21-19(11-33(10-18(36)12-35)22(21)23(32)37)24(38,25(27,28)29)15-2-7-20-14(8-15)9-31-34(20)17-5-3-16(26)4-6-17/h2-9,11,13,18,35-36,38H,10,12H2,1H3.

What are the key properties of 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one?

5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 531.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24958371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).