2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid

C20H22FN5O5 — CID 171707823

IUPAC2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid
SMILESCn1ncc2c(=O)[nH]c(CN3CCC(Cc4ccc(F)c(C(=O)O)c4)C3)nc21.O=CO
InChIInChI=1S/C19H20FN5O3.CH2O2/c1-24-17-14(8-21-24)18(26)23-16(22-17)10-25-5-4-12(9-25)6-11-2-3-15(20)13(7-11)19(27)28;2-1-3/h2-3,7-8,12H,4-6,9-10H2,1H3,(H,27,28)(H,22,23,26);1H,(H,2,3)
InChIKeyQNJLFBRVVDZGMC-UHFFFAOYSA-N
MW431.42 g/mol
LogP1.26
Rot. Bonds5

About 2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid

2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid (PubChem CID 171707823) has the molecular formula C20H22FN5O5 and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid.

Molecular Properties

Compound Name2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid
PubChem CID171707823
Molecular FormulaC20H22FN5O5
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid
SMILESCn1ncc2c(=O)[nH]c(CN3CCC(Cc4ccc(F)c(C(=O)O)c4)C3)nc21.O=CO
InChIInChI=1S/C19H20FN5O3.CH2O2/c1-24-17-14(8-21-24)18(26)23-16(22-17)10-25-5-4-12(9-25)6-11-2-3-15(20)13(7-11)19(27)28;2-1-3/h2-3,7-8,12H,4-6,9-10H2,1H3,(H,27,28)(H,22,23,26);1H,(H,2,3)
InChIKeyQNJLFBRVVDZGMC-UHFFFAOYSA-N
XLogP1.26
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
The IUPAC name of 2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid (CID 171707823) is 2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid.
What is the SMILES notation for 2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
The canonical SMILES for 2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid is Cn1ncc2c(=O)[nH]c(CN3CCC(Cc4ccc(F)c(C(=O)O)c4)C3)nc21.O=CO.
What is the InChIKey of 2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
The InChIKey is QNJLFBRVVDZGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3.CH2O2/c1-24-17-14(8-21-24)18(26)23-16(22-17)10-25-5-4-12(9-25)6-11-2-3-15(20)13(7-11)19(27)28;2-1-3/h2-3,7-8,12H,4-6,9-10H2,1H3,(H,27,28)(H,22,23,26);1H,(H,2,3).
What are the key properties of 2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid has a molecular weight of 431.42 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid is sourced from PubChem (CID 171707823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).