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

C23H20F4N8O3 — CID 68777289

IUPAC2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESFCC([C@H]1CCN(c2nc3cccnc3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19FN8O.C2HF3O2/c22-8-17(13-4-7-29(10-13)21-28-16-2-1-5-24-20(16)31-21)30-11-14(9-27-30)18-15-3-6-23-19(15)26-12-25-18;3-2(4,5)1(6)7/h1-3,5-6,9,11-13,17H,4,7-8,10H2,(H,23,25,26);(H,6,7)/t13-,17?;/m0./s1
InChIKeyHTBSWDIALLCLFQ-QLVYJNRTSA-N
MW532.46 g/mol
LogP4.03
Rot. Bonds5

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

2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 68777289) 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]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID68777289
Molecular FormulaC23H20F4N8O3
Molecular Weight532.46 g/mol
Exact Mass532.16
IUPAC Name2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESFCC([C@H]1CCN(c2nc3cccnc3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19FN8O.C2HF3O2/c22-8-17(13-4-7-29(10-13)21-28-16-2-1-5-24-20(16)31-21)30-11-14(9-27-30)18-15-3-6-23-19(15)26-12-25-18;3-2(4,5)1(6)7/h1-3,5-6,9,11-13,17H,4,7-8,10H2,(H,23,25,26);(H,6,7)/t13-,17?;/m0./s1
InChIKeyHTBSWDIALLCLFQ-QLVYJNRTSA-N
XLogP4.03
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid?
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]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid (CID 68777289) is 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid.
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]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid?
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]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid is FCC([C@H]1CCN(c2nc3cccnc3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)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]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is HTBSWDIALLCLFQ-QLVYJNRTSA-N. The full InChI is InChI=1S/C21H19FN8O.C2HF3O2/c22-8-17(13-4-7-29(10-13)21-28-16-2-1-5-24-20(16)31-21)30-11-14(9-27-30)18-15-3-6-23-19(15)26-12-25-18;3-2(4,5)1(6)7/h1-3,5-6,9,11-13,17H,4,7-8,10H2,(H,23,25,26);(H,6,7)/t13-,17?;/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]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid?
2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 532.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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]-[1,3]oxazolo[5,4-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68777289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).