3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C17H15F2N5O2 — CID 155957466

IUPAC3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(F)cc(C2(F)CCN(C(=O)c3[nH]nc4nc[nH]c(=O)c34)C2)c1
InChIInChI=1S/C17H15F2N5O2/c1-9-4-10(6-11(18)5-9)17(19)2-3-24(7-17)16(26)13-12-14(23-22-13)20-8-21-15(12)25/h4-6,8H,2-3,7H2,1H3,(H2,20,21,22,23,25)
InChIKeyDWCQPKXZQGLWDZ-UHFFFAOYSA-N
MW359.34 g/mol
LogP1.80
Rot. Bonds2

About 3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 155957466) has the molecular formula C17H15F2N5O2 and a molecular weight of 359.34 g/mol. Its IUPAC name is 3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID155957466
Molecular FormulaC17H15F2N5O2
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(F)cc(C2(F)CCN(C(=O)c3[nH]nc4nc[nH]c(=O)c34)C2)c1
InChIInChI=1S/C17H15F2N5O2/c1-9-4-10(6-11(18)5-9)17(19)2-3-24(7-17)16(26)13-12-14(23-22-13)20-8-21-15(12)25/h4-6,8H,2-3,7H2,1H3,(H2,20,21,22,23,25)
InChIKeyDWCQPKXZQGLWDZ-UHFFFAOYSA-N
XLogP1.80
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 155957466) is 3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is Cc1cc(F)cc(C2(F)CCN(C(=O)c3[nH]nc4nc[nH]c(=O)c34)C2)c1.
What is the InChIKey of 3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is DWCQPKXZQGLWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O2/c1-9-4-10(6-11(18)5-9)17(19)2-3-24(7-17)16(26)13-12-14(23-22-13)20-8-21-15(12)25/h4-6,8H,2-3,7H2,1H3,(H2,20,21,22,23,25).
What are the key properties of 3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 359.34 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-3-(3-fluoro-5-methylphenyl)pyrrolidine-1-carbonyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155957466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).