1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone

C18H22F3N7O — CID 155455293

IUPAC1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
SMILESCn1cc(Nc2nccc(N3CC4(C)CN(C(=O)C(F)(F)F)CC4(C)C3)n2)cn1
InChIInChI=1S/C18H22F3N7O/c1-16-8-27(9-17(16,2)11-28(10-16)14(29)18(19,20)21)13-4-5-22-15(25-13)24-12-6-23-26(3)7-12/h4-7H,8-11H2,1-3H3,(H,22,24,25)
InChIKeyKYYGHRNDGIPZQD-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.19
Rot. Bonds3

About 1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone

1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 155455293) has the molecular formula C18H22F3N7O and a molecular weight of 409.42 g/mol. Its IUPAC name is 1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
PubChem CID155455293
Molecular FormulaC18H22F3N7O
Molecular Weight409.42 g/mol
Exact Mass409.18
IUPAC Name1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
SMILESCn1cc(Nc2nccc(N3CC4(C)CN(C(=O)C(F)(F)F)CC4(C)C3)n2)cn1
InChIInChI=1S/C18H22F3N7O/c1-16-8-27(9-17(16,2)11-28(10-16)14(29)18(19,20)21)13-4-5-22-15(25-13)24-12-6-23-26(3)7-12/h4-7H,8-11H2,1-3H3,(H,22,24,25)
InChIKeyKYYGHRNDGIPZQD-UHFFFAOYSA-N
XLogP2.19
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone (CID 155455293) is 1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone is Cn1cc(Nc2nccc(N3CC4(C)CN(C(=O)C(F)(F)F)CC4(C)C3)n2)cn1.
What is the InChIKey of 1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is KYYGHRNDGIPZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O/c1-16-8-27(9-17(16,2)11-28(10-16)14(29)18(19,20)21)13-4-5-22-15(25-13)24-12-6-23-26(3)7-12/h4-7H,8-11H2,1-3H3,(H,22,24,25).
What are the key properties of 1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone?
1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 409.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 155455293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).