(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide

C13H14N6O3 — CID 91923298

IUPAC(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide
SMILESCc1noc([C@@H]2CN(C(=O)c3ccncn3)C[C@H]2C(N)=O)n1
InChIInChI=1S/C13H14N6O3/c1-7-17-12(22-18-7)9-5-19(4-8(9)11(14)20)13(21)10-2-3-15-6-16-10/h2-3,6,8-9H,4-5H2,1H3,(H2,14,20)/t8-,9-/m1/s1
InChIKeyLUHLULGCRFPYSP-RKDXNWHRSA-N
MW302.29 g/mol
LogP-0.49
Rot. Bonds3

About (3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide

(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 91923298) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is (3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide
PubChem CID91923298
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide
SMILESCc1noc([C@@H]2CN(C(=O)c3ccncn3)C[C@H]2C(N)=O)n1
InChIInChI=1S/C13H14N6O3/c1-7-17-12(22-18-7)9-5-19(4-8(9)11(14)20)13(21)10-2-3-15-6-16-10/h2-3,6,8-9H,4-5H2,1H3,(H2,14,20)/t8-,9-/m1/s1
InChIKeyLUHLULGCRFPYSP-RKDXNWHRSA-N
XLogP-0.49
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide (CID 91923298) is (3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide is Cc1noc([C@@H]2CN(C(=O)c3ccncn3)C[C@H]2C(N)=O)n1.
What is the InChIKey of (3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is LUHLULGCRFPYSP-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-7-17-12(22-18-7)9-5-19(4-8(9)11(14)20)13(21)10-2-3-15-6-16-10/h2-3,6,8-9H,4-5H2,1H3,(H2,14,20)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide?
(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 302.29 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91923298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).