3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole

C15H14ClF5N6O — CID 165395315

IUPAC3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESC[C@@H]1N(c2nc(-c3noc([C@H]4CCNC4)n3)c(Cl)c(C(F)(F)F)n2)CC1(F)F
InChIInChI=1S/C15H14ClF5N6O/c1-6-14(17,18)5-27(6)13-23-9(8(16)10(24-13)15(19,20)21)11-25-12(28-26-11)7-2-3-22-4-7/h6-7,22H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyLJCGAHPDIVULHQ-BQBZGAKWSA-N
MW424.76 g/mol
LogP3.12
Rot. Bonds3

About 3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole

3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 165395315) has the molecular formula C15H14ClF5N6O and a molecular weight of 424.76 g/mol. Its IUPAC name is 3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID165395315
Molecular FormulaC15H14ClF5N6O
Molecular Weight424.76 g/mol
Exact Mass424.08
IUPAC Name3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESC[C@@H]1N(c2nc(-c3noc([C@H]4CCNC4)n3)c(Cl)c(C(F)(F)F)n2)CC1(F)F
InChIInChI=1S/C15H14ClF5N6O/c1-6-14(17,18)5-27(6)13-23-9(8(16)10(24-13)15(19,20)21)11-25-12(28-26-11)7-2-3-22-4-7/h6-7,22H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyLJCGAHPDIVULHQ-BQBZGAKWSA-N
XLogP3.12
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.76
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 165395315) is 3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole is C[C@@H]1N(c2nc(-c3noc([C@H]4CCNC4)n3)c(Cl)c(C(F)(F)F)n2)CC1(F)F.
What is the InChIKey of 3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is LJCGAHPDIVULHQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C15H14ClF5N6O/c1-6-14(17,18)5-27(6)13-23-9(8(16)10(24-13)15(19,20)21)11-25-12(28-26-11)7-2-3-22-4-7/h6-7,22H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of 3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 424.76 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 165395315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).