methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate

C20H23F2N5O3 — CID 178091925

IUPACmethyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCCOc1cccc(-c2cc(N3CCC[C@H]3C(=O)OC)nc(N3CC(F)(F)C3)n2)n1
InChIInChI=1S/C20H23F2N5O3/c1-3-30-17-8-4-6-13(23-17)14-10-16(27-9-5-7-15(27)18(28)29-2)25-19(24-14)26-11-20(21,22)12-26/h4,6,8,10,15H,3,5,7,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyXQEPCFUXPPDKGU-HNNXBMFYSA-N
MW419.43 g/mol
LogP2.53
Rot. Bonds6

About methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 178091925) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID178091925
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Namemethyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCCOc1cccc(-c2cc(N3CCC[C@H]3C(=O)OC)nc(N3CC(F)(F)C3)n2)n1
InChIInChI=1S/C20H23F2N5O3/c1-3-30-17-8-4-6-13(23-17)14-10-16(27-9-5-7-15(27)18(28)29-2)25-19(24-14)26-11-20(21,22)12-26/h4,6,8,10,15H,3,5,7,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyXQEPCFUXPPDKGU-HNNXBMFYSA-N
XLogP2.53
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4S)-4-[[5-chloro-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 178091936
4-(6-ethoxy-2-pyridinyl)-2-methoxy-6-pyrrolidin-1-ylpyrimidine
CID 178092331
methyl 4-(2-methoxycarbonylpyrrolidin-1-yl)pyrimidine-2-carboxylate
CID 66284729
1-(4-ethoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 112635932
methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 55031092
methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 99857386
ethyl 1-(6-methoxy-2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 66333084
methyl 1-(6-methoxy-2-methylpyrimidin-4-yl)piperidine-2-carboxylate
CID 115538357
methyl 1-(6,7-difluoroquinoxalin-2-yl)pyrrolidine-2-carboxylate
CID 102562210
methyl 1-(5,6-dichloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 146387890
methyl 1-(5-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62005497
methyl (2S)-1-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]pyrrolidine-2-carboxylate
CID 156749567

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate (CID 178091925) is methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate is CCOc1cccc(-c2cc(N3CCC[C@H]3C(=O)OC)nc(N3CC(F)(F)C3)n2)n1.
What is the InChIKey of methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is XQEPCFUXPPDKGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23F2N5O3/c1-3-30-17-8-4-6-13(23-17)14-10-16(27-9-5-7-15(27)18(28)29-2)25-19(24-14)26-11-20(21,22)12-26/h4,6,8,10,15H,3,5,7,9,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-(3,3-difluoroazetidin-1-yl)-6-(6-ethoxy-2-pyridinyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 178091925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).