N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide

C23H23F3N4O2 — CID 157499821

IUPACN-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide
SMILESCCN(C(=O)c1c(F)cccc1-c1ncccn1)[C@@H](C)COc1ccc(C(C)(F)F)cn1
InChIInChI=1S/C23H23F3N4O2/c1-4-30(15(2)14-32-19-10-9-16(13-29-19)23(3,25)26)22(31)20-17(7-5-8-18(20)24)21-27-11-6-12-28-21/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1
InChIKeyDUPXMIYRYFJACX-HNNXBMFYSA-N
MW444.46 g/mol
LogP4.72
Rot. Bonds8

About N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide

N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide (PubChem CID 157499821) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide
PubChem CID157499821
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide
SMILESCCN(C(=O)c1c(F)cccc1-c1ncccn1)[C@@H](C)COc1ccc(C(C)(F)F)cn1
InChIInChI=1S/C23H23F3N4O2/c1-4-30(15(2)14-32-19-10-9-16(13-29-19)23(3,25)26)22(31)20-17(7-5-8-18(20)24)21-27-11-6-12-28-21/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1
InChIKeyDUPXMIYRYFJACX-HNNXBMFYSA-N
XLogP4.72
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide
CID 160867836
N-ethyl-4-fluoro-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577195
N-ethyl-2-fluoro-6-[methyl-[(Z)-pent-2-ynylideneamino]amino]-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 145383215
N-ethyl-4-fluoro-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 157137244
N-[(2S)-1-[[5-(1,1-difluoroethoxy)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;N-ethyl-4-fluoro-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 161135253
N-ethyl-2-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577124
2-(5-cyano-3-pyridinyl)-N-ethyl-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146576851
4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide
CID 146577187
(2-fluoro-6-pyrimidin-2-ylphenyl)-[2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 123739011
N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide
CID 157107935
N-ethyl-5-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577208
methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate
CID 145383235

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide (CID 157499821) is N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide is CCN(C(=O)c1c(F)cccc1-c1ncccn1)[C@@H](C)COc1ccc(C(C)(F)F)cn1.
What is the InChIKey of N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide?
The InChIKey is DUPXMIYRYFJACX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-4-30(15(2)14-32-19-10-9-16(13-29-19)23(3,25)26)22(31)20-17(7-5-8-18(20)24)21-27-11-6-12-28-21/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide?
N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide has a molecular weight of 444.46 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 157499821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).