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

C17H18F4N6O — CID 165395312

IUPAC3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESC[C@@H]1N(c2nc(-c3noc([C@@H]4CCNC4)n3)c3c(n2)C(F)(F)CC3)CC1(F)F
InChIInChI=1S/C17H18F4N6O/c1-8-17(20,21)7-27(8)15-23-11(10-2-4-16(18,19)12(10)24-15)13-25-14(28-26-13)9-3-5-22-6-9/h8-9,22H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyQJZUPGHOUQOHOS-DTWKUNHWSA-N
MW398.36 g/mol
LogP2.49
Rot. Bonds3

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

3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 165395312) has the molecular formula C17H18F4N6O and a molecular weight of 398.36 g/mol. Its IUPAC name is 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID165395312
Molecular FormulaC17H18F4N6O
Molecular Weight398.36 g/mol
Exact Mass398.15
IUPAC Name3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESC[C@@H]1N(c2nc(-c3noc([C@@H]4CCNC4)n3)c3c(n2)C(F)(F)CC3)CC1(F)F
InChIInChI=1S/C17H18F4N6O/c1-8-17(20,21)7-27(8)15-23-11(10-2-4-16(18,19)12(10)24-15)13-25-14(28-26-13)9-3-5-22-6-9/h8-9,22H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyQJZUPGHOUQOHOS-DTWKUNHWSA-N
XLogP2.49
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 165395312) is 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole is C[C@@H]1N(c2nc(-c3noc([C@@H]4CCNC4)n3)c3c(n2)C(F)(F)CC3)CC1(F)F.
What is the InChIKey of 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is QJZUPGHOUQOHOS-DTWKUNHWSA-N. The full InChI is InChI=1S/C17H18F4N6O/c1-8-17(20,21)7-27(8)15-23-11(10-2-4-16(18,19)12(10)24-15)13-25-14(28-26-13)9-3-5-22-6-9/h8-9,22H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 398.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 165395312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).