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;tris(2,2,2-trifluoroacetic acid)

C27H22F10N8O7 — CID 159982512

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;tris(2,2,2-trifluoroacetic acid)
SMILESFCC([C@H]1CCN(c2nc3cccnc3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19FN8O.3C2HF3O2/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*3-2(4,5)1(6)7/h1-3,5-6,9,11-13,17H,4,7-8,10H2,(H,23,25,26);3*(H,6,7)/t13-,17?;;;/m0.../s1
InChIKeyOFYIXXMZGUKIFN-OSCQHZNJSA-N
MW760.50 g/mol
LogP5.29
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;tris(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;tris(2,2,2-trifluoroacetic acid) (PubChem CID 159982512) has the molecular formula C27H22F10N8O7 and a molecular weight of 760.50 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;tris(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;tris(2,2,2-trifluoroacetic acid)
PubChem CID159982512
Molecular FormulaC27H22F10N8O7
Molecular Weight760.50 g/mol
Exact Mass760.15
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;tris(2,2,2-trifluoroacetic acid)
SMILESFCC([C@H]1CCN(c2nc3cccnc3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19FN8O.3C2HF3O2/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*3-2(4,5)1(6)7/h1-3,5-6,9,11-13,17H,4,7-8,10H2,(H,23,25,26);3*(H,6,7)/t13-,17?;;;/m0.../s1
InChIKeyOFYIXXMZGUKIFN-OSCQHZNJSA-N
XLogP5.29
TPSA213.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.50
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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;tris(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;tris(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;tris(2,2,2-trifluoroacetic acid) (CID 159982512) 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;tris(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;tris(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;tris(2,2,2-trifluoroacetic acid) is FCC([C@H]1CCN(c2nc3cccnc3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.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;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is OFYIXXMZGUKIFN-OSCQHZNJSA-N. The full InChI is InChI=1S/C21H19FN8O.3C2HF3O2/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*3-2(4,5)1(6)7/h1-3,5-6,9,11-13,17H,4,7-8,10H2,(H,23,25,26);3*(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;tris(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;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 760.50 g/mol, XLogP of 5.29, 5 rotatable bonds, 4 hydrogen bond donors, and 11 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;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159982512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).