3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile

C28H33F2N7O2 — CID 156702792

IUPAC3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)C[C@H](CN2CCN(c3ccc([C@H]4CNCCO4)cc3F)CC2)O1
InChIInChI=1S/C28H33F2N7O2/c1-19-16-36(26-5-3-21(13-31)37-28(26)24(30)14-33-37)18-22(39-19)17-34-7-9-35(10-8-34)25-4-2-20(12-23(25)29)27-15-32-6-11-38-27/h2-5,12,14,19,22,27,32H,6-11,15-18H2,1H3/t19-,22+,27-/m1/s1
InChIKeyGVDYPMLJFHLEAE-JTPXSGRQSA-N
MW537.62 g/mol
LogP2.56
Rot. Bonds5

About 3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile

3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile (PubChem CID 156702792) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
PubChem CID156702792
Molecular FormulaC28H33F2N7O2
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Name3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)C[C@H](CN2CCN(c3ccc([C@H]4CNCCO4)cc3F)CC2)O1
InChIInChI=1S/C28H33F2N7O2/c1-19-16-36(26-5-3-21(13-31)37-28(26)24(30)14-33-37)18-22(39-19)17-34-7-9-35(10-8-34)25-4-2-20(12-23(25)29)27-15-32-6-11-38-27/h2-5,12,14,19,22,27,32H,6-11,15-18H2,1H3/t19-,22+,27-/m1/s1
InChIKeyGVDYPMLJFHLEAE-JTPXSGRQSA-N
XLogP2.56
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The IUPAC name of 3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile (CID 156702792) is 3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile.
What is the SMILES notation for 3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The canonical SMILES for 3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile is C[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)C[C@H](CN2CCN(c3ccc([C@H]4CNCCO4)cc3F)CC2)O1.
What is the InChIKey of 3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The InChIKey is GVDYPMLJFHLEAE-JTPXSGRQSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-19-16-36(26-5-3-21(13-31)37-28(26)24(30)14-33-37)18-22(39-19)17-34-7-9-35(10-8-34)25-4-2-20(12-23(25)29)27-15-32-6-11-38-27/h2-5,12,14,19,22,27,32H,6-11,15-18H2,1H3/t19-,22+,27-/m1/s1.
What are the key properties of 3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile has a molecular weight of 537.62 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2S,6R)-2-[[4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile is sourced from PubChem (CID 156702792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).