2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile

C24H22F2N6O3 — CID 138561265

IUPAC2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccccn3)n2)ccc1OC1CCN(C(=O)[C@H](O)C(F)F)CC1
InChIInChI=1S/C24H22F2N6O3/c25-22(26)21(33)23(34)32-11-7-17(8-12-32)35-19-5-4-15(13-16(19)14-27)18-6-10-29-24(30-18)31-20-3-1-2-9-28-20/h1-6,9-10,13,17,21-22,33H,7-8,11-12H2,(H,28,29,30,31)/t21-/m1/s1
InChIKeyWAVYQALQRGMSQB-OAQYLSRUSA-N
MW480.48 g/mol
LogP3.15
Rot. Bonds7

About 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile

2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 138561265) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
PubChem CID138561265
Molecular FormulaC24H22F2N6O3
Molecular Weight480.48 g/mol
Exact Mass480.17
IUPAC Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccccn3)n2)ccc1OC1CCN(C(=O)[C@H](O)C(F)F)CC1
InChIInChI=1S/C24H22F2N6O3/c25-22(26)21(33)23(34)32-11-7-17(8-12-32)35-19-5-4-15(13-16(19)14-27)18-6-10-29-24(30-18)31-20-3-1-2-9-28-20/h1-6,9-10,13,17,21-22,33H,7-8,11-12H2,(H,28,29,30,31)/t21-/m1/s1
InChIKeyWAVYQALQRGMSQB-OAQYLSRUSA-N
XLogP3.15
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
CID 138576864
4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid
CID 77283069
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561126
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561282
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561199
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 140654758
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 70873736
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 175026627
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561996
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138562101
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561999

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile (CID 138561265) is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccccn3)n2)ccc1OC1CCN(C(=O)[C@H](O)C(F)F)CC1.
What is the InChIKey of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile?
The InChIKey is WAVYQALQRGMSQB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c25-22(26)21(33)23(34)32-11-7-17(8-12-32)35-19-5-4-15(13-16(19)14-27)18-6-10-29-24(30-18)31-20-3-1-2-9-28-20/h1-6,9-10,13,17,21-22,33H,7-8,11-12H2,(H,28,29,30,31)/t21-/m1/s1.
What are the key properties of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile?
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 480.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).