(7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C14H16F3N5O2 — CID 56865816

IUPAC(7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1NCC(=O)N2C[C@H](Nc3nccc(CCC(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)3-1-8-2-4-18-13(20-8)21-9-5-10-12(24)19-6-11(23)22(10)7-9/h2,4,9-10H,1,3,5-7H2,(H,19,24)(H,18,20,21)/t9-,10+/m1/s1
InChIKeyMHFGUQUODWTLHB-ZJUUUORDSA-N
MW343.31 g/mol
LogP0.48
Rot. Bonds4

About (7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56865816) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is (7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56865816
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name(7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1NCC(=O)N2C[C@H](Nc3nccc(CCC(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)3-1-8-2-4-18-13(20-8)21-9-5-10-12(24)19-6-11(23)22(10)7-9/h2,4,9-10H,1,3,5-7H2,(H,19,24)(H,18,20,21)/t9-,10+/m1/s1
InChIKeyMHFGUQUODWTLHB-ZJUUUORDSA-N
XLogP0.48
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56865816) is (7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1NCC(=O)N2C[C@H](Nc3nccc(CCC(F)(F)F)n3)C[C@@H]12.
What is the InChIKey of (7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is MHFGUQUODWTLHB-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c15-14(16,17)3-1-8-2-4-18-13(20-8)21-9-5-10-12(24)19-6-11(23)22(10)7-9/h2,4,9-10H,1,3,5-7H2,(H,19,24)(H,18,20,21)/t9-,10+/m1/s1.
What are the key properties of (7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 343.31 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56865816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).