methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate

C18H23F3N4O2 — CID 170939416

IUPACmethyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN(c2nc(N3CC(F)C3C)nc3c2CCC3(F)F)C1
InChIInChI=1S/C18H23F3N4O2/c1-10-13(19)9-25(10)17-22-15-12(3-5-18(15,20)21)16(23-17)24-6-4-11(8-24)7-14(26)27-2/h10-11,13H,3-9H2,1-2H3/t10?,11-,13?/m0/s1
InChIKeyZLWXCGVUJKZYEU-AKJDGMEZSA-N
MW384.40 g/mol
LogP2.45
Rot. Bonds4

About methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate

methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate (PubChem CID 170939416) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate
PubChem CID170939416
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Namemethyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN(c2nc(N3CC(F)C3C)nc3c2CCC3(F)F)C1
InChIInChI=1S/C18H23F3N4O2/c1-10-13(19)9-25(10)17-22-15-12(3-5-18(15,20)21)16(23-17)24-6-4-11(8-24)7-14(26)27-2/h10-11,13H,3-9H2,1-2H3/t10?,11-,13?/m0/s1
InChIKeyZLWXCGVUJKZYEU-AKJDGMEZSA-N
XLogP2.45
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate (CID 170939416) is methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1CCN(c2nc(N3CC(F)C3C)nc3c2CCC3(F)F)C1.
What is the InChIKey of methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate?
The InChIKey is ZLWXCGVUJKZYEU-AKJDGMEZSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-10-13(19)9-25(10)17-22-15-12(3-5-18(15,20)21)16(23-17)24-6-4-11(8-24)7-14(26)27-2/h10-11,13H,3-9H2,1-2H3/t10?,11-,13?/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate?
methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate has a molecular weight of 384.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 170939416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).