[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate

C23H20F4N8O3 — CID 68777291

IUPAC[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1c2cccnc2OC1N1CC[C@H](C(CF)n2cc(-c3ncnc4[nH]ccc34)cn2)C1)C(F)(F)F
InChIInChI=1S/C23H20F4N8O3/c24-8-17(34-11-14(9-32-34)18-15-3-6-28-19(15)31-12-30-18)13-4-7-33(10-13)22-35(38-21(36)23(25,26)27)16-2-1-5-29-20(16)37-22/h1-3,5-6,9,11-13,17,22H,4,7-8,10H2,(H,28,30,31)/t13-,17?,22?/m0/s1
InChIKeyHLYJNKKNQJMZRC-DVWWIZEVSA-N
MW532.46 g/mol
LogP3.25
Rot. Bonds6

About [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate

[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68777291) has the molecular formula C23H20F4N8O3 and a molecular weight of 532.46 g/mol. Its IUPAC name is [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate
PubChem CID68777291
Molecular FormulaC23H20F4N8O3
Molecular Weight532.46 g/mol
Exact Mass532.16
IUPAC Name[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1c2cccnc2OC1N1CC[C@H](C(CF)n2cc(-c3ncnc4[nH]ccc34)cn2)C1)C(F)(F)F
InChIInChI=1S/C23H20F4N8O3/c24-8-17(34-11-14(9-32-34)18-15-3-6-28-19(15)31-12-30-18)13-4-7-33(10-13)22-35(38-21(36)23(25,26)27)16-2-1-5-29-20(16)37-22/h1-3,5-6,9,11-13,17,22H,4,7-8,10H2,(H,28,30,31)/t13-,17?,22?/m0/s1
InChIKeyHLYJNKKNQJMZRC-DVWWIZEVSA-N
XLogP3.25
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate
CID 66821347
3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile
CID 66820866
2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 87570434
3-[(3S)-1-(5-bromo-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 174783954
2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile
CID 59589249
2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 59589047
[[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate
CID 91192825
4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 86613013
4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478013
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanoic acid
CID 130203785
2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine
CID 90825228
2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87569907

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate (CID 68777291) is [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1c2cccnc2OC1N1CC[C@H](C(CF)n2cc(-c3ncnc4[nH]ccc34)cn2)C1)C(F)(F)F.
What is the InChIKey of [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is HLYJNKKNQJMZRC-DVWWIZEVSA-N. The full InChI is InChI=1S/C23H20F4N8O3/c24-8-17(34-11-14(9-32-34)18-15-3-6-28-19(15)31-12-30-18)13-4-7-33(10-13)22-35(38-21(36)23(25,26)27)16-2-1-5-29-20(16)37-22/h1-3,5-6,9,11-13,17,22H,4,7-8,10H2,(H,28,30,31)/t13-,17?,22?/m0/s1.
What are the key properties of [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 532.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68777291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).