5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C18H19FN4O3S — CID 153354149

IUPAC5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](CO)Sc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C18H19FN4O3S/c1-10(9-24)27-15-4-3-12(19)7-13(15)11(2)21-16-5-6-23-17(22-16)14(8-20-23)18(25)26/h3-8,10-11,24H,9H2,1-2H3,(H,21,22)(H,25,26)/t10-,11+/m0/s1
InChIKeyZJQSCDZCYPWUCS-WDEREUQCSA-N
MW390.44 g/mol
LogP3.21
Rot. Bonds7

About 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 153354149) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID153354149
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](CO)Sc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C18H19FN4O3S/c1-10(9-24)27-15-4-3-12(19)7-13(15)11(2)21-16-5-6-23-17(22-16)14(8-20-23)18(25)26/h3-8,10-11,24H,9H2,1-2H3,(H,21,22)(H,25,26)/t10-,11+/m0/s1
InChIKeyZJQSCDZCYPWUCS-WDEREUQCSA-N
XLogP3.21
TPSA99.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 153354149) is 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@@H](CO)Sc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1.
What is the InChIKey of 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is ZJQSCDZCYPWUCS-WDEREUQCSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-10(9-24)27-15-4-3-12(19)7-13(15)11(2)21-16-5-6-23-17(22-16)14(8-20-23)18(25)26/h3-8,10-11,24H,9H2,1-2H3,(H,21,22)(H,25,26)/t10-,11+/m0/s1.
What are the key properties of 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 153354149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).