5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid

C22H19FN4O5 — CID 68952640

IUPAC5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid
SMILESCN1C[C@H](c2ccccc2)n2nc(C(=O)NCc3ccc(F)cc3C(=O)O)c(O)c2C1=O
InChIInChI=1S/C22H19FN4O5/c1-26-11-16(12-5-3-2-4-6-12)27-18(21(26)30)19(28)17(25-27)20(29)24-10-13-7-8-14(23)9-15(13)22(31)32/h2-9,16,28H,10-11H2,1H3,(H,24,29)(H,31,32)/t16-/m1/s1
InChIKeyYSNKGKBXYWXWPM-MRXNPFEDSA-N
MW438.42 g/mol
LogP2.03
Rot. Bonds5

About 5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid

5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 68952640) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is 5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid
PubChem CID68952640
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid
SMILESCN1C[C@H](c2ccccc2)n2nc(C(=O)NCc3ccc(F)cc3C(=O)O)c(O)c2C1=O
InChIInChI=1S/C22H19FN4O5/c1-26-11-16(12-5-3-2-4-6-12)27-18(21(26)30)19(28)17(25-27)20(29)24-10-13-7-8-14(23)9-15(13)22(31)32/h2-9,16,28H,10-11H2,1H3,(H,24,29)(H,31,32)/t16-/m1/s1
InChIKeyYSNKGKBXYWXWPM-MRXNPFEDSA-N
XLogP2.03
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid (CID 68952640) is 5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid is CN1C[C@H](c2ccccc2)n2nc(C(=O)NCc3ccc(F)cc3C(=O)O)c(O)c2C1=O.
What is the InChIKey of 5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is YSNKGKBXYWXWPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H19FN4O5/c1-26-11-16(12-5-3-2-4-6-12)27-18(21(26)30)19(28)17(25-27)20(29)24-10-13-7-8-14(23)9-15(13)22(31)32/h2-9,16,28H,10-11H2,1H3,(H,24,29)(H,31,32)/t16-/m1/s1.
What are the key properties of 5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid?
5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 438.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 68952640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).