2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile

C17H20FN5O2 — CID 95322980

IUPAC2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1Nc1cnn(C[C@@H](O)CN2CCOCC2)c1
InChIInChI=1S/C17H20FN5O2/c18-16-2-1-3-17(15(16)8-19)21-13-9-20-23(10-13)12-14(24)11-22-4-6-25-7-5-22/h1-3,9-10,14,21,24H,4-7,11-12H2/t14-/m0/s1
InChIKeyDAGJJNFQRVELSR-AWEZNQCLSA-N
MW345.38 g/mol
LogP1.33
Rot. Bonds6

About 2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile

2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile (PubChem CID 95322980) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile
PubChem CID95322980
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1Nc1cnn(C[C@@H](O)CN2CCOCC2)c1
InChIInChI=1S/C17H20FN5O2/c18-16-2-1-3-17(15(16)8-19)21-13-9-20-23(10-13)12-14(24)11-22-4-6-25-7-5-22/h1-3,9-10,14,21,24H,4-7,11-12H2/t14-/m0/s1
InChIKeyDAGJJNFQRVELSR-AWEZNQCLSA-N
XLogP1.33
TPSA86.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 78916028
2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile
CID 52855545
2-fluoro-6-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]benzonitrile
CID 8569009
2-fluoro-6-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]benzonitrile
CID 43580691
2-fluoro-6-(3-hydroxyanilino)benzonitrile
CID 82242626
2-(3-chloro-4-fluoroanilino)-6-fluorobenzonitrile
CID 78911086
2-fluoro-6-[(2-morpholin-4-yl-4-pyridinyl)methylamino]benzonitrile
CID 34001293
2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 113385503
1-(2-fluorophenyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112818169
2-(4-aminoanilino)-6-fluorobenzonitrile
CID 43580495
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
1-morpholin-4-yl-3-(2,3,4-trifluoroanilino)propan-2-ol
CID 60896358

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile (CID 95322980) is 2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile is N#Cc1c(F)cccc1Nc1cnn(C[C@@H](O)CN2CCOCC2)c1.
What is the InChIKey of 2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile?
The InChIKey is DAGJJNFQRVELSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FN5O2/c18-16-2-1-3-17(15(16)8-19)21-13-9-20-23(10-13)12-14(24)11-22-4-6-25-7-5-22/h1-3,9-10,14,21,24H,4-7,11-12H2/t14-/m0/s1.
What are the key properties of 2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile?
2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile has a molecular weight of 345.38 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile is sourced from PubChem (CID 95322980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).