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

C21H19FN8O — CID 59589066

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
SMILESFCC([C@H]1CCN(c2nc3cccnc3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C21H19FN8O/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/h1-3,5-6,9,11-13,17H,4,7-8,10H2,(H,23,25,26)/t13-,17?/m0/s1
InChIKeyKFMWVLNEOUSBLY-CWQZNGJJSA-N
MW418.44 g/mol
LogP3.39
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-[(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 (PubChem CID 59589066) has the molecular formula C21H19FN8O and a molecular weight of 418.44 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.

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
PubChem CID59589066
Molecular FormulaC21H19FN8O
Molecular Weight418.44 g/mol
Exact Mass418.17
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
SMILESFCC([C@H]1CCN(c2nc3cccnc3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C21H19FN8O/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/h1-3,5-6,9,11-13,17H,4,7-8,10H2,(H,23,25,26)/t13-,17?/m0/s1
InChIKeyKFMWVLNEOUSBLY-CWQZNGJJSA-N
XLogP3.39
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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?
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 (CID 59589066) 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.
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?
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 is FCC([C@H]1CCN(c2nc3cccnc3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
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?
The InChIKey is KFMWVLNEOUSBLY-CWQZNGJJSA-N. The full InChI is InChI=1S/C21H19FN8O/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/h1-3,5-6,9,11-13,17H,4,7-8,10H2,(H,23,25,26)/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-[(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 has a molecular weight of 418.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 59589066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).