[(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone

C24H33F3N8O2 — CID 25155216

IUPAC[(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2Cc3c(Nc4nccc(C(F)(F)F)n4)n[nH]c3C2(C)C)[C@@H](C)CN1C1CCOCC1
InChIInChI=1S/C24H33F3N8O2/c1-14-12-34(15(2)11-33(14)16-6-9-37-10-7-16)22(36)35-13-17-19(23(35,3)4)31-32-20(17)30-21-28-8-5-18(29-21)24(25,26)27/h5,8,14-16H,6-7,9-13H2,1-4H3,(H2,28,29,30,31,32)/t14-,15+/m1/s1
InChIKeyMFIMRWWBOSDVFD-CABCVRRESA-N
MW522.58 g/mol
LogP3.71
Rot. Bonds3

About [(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone

[(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (PubChem CID 25155216) has the molecular formula C24H33F3N8O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is [(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
PubChem CID25155216
Molecular FormulaC24H33F3N8O2
Molecular Weight522.58 g/mol
Exact Mass522.27
IUPAC Name[(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2Cc3c(Nc4nccc(C(F)(F)F)n4)n[nH]c3C2(C)C)[C@@H](C)CN1C1CCOCC1
InChIInChI=1S/C24H33F3N8O2/c1-14-12-34(15(2)11-33(14)16-6-9-37-10-7-16)22(36)35-13-17-19(23(35,3)4)31-32-20(17)30-21-28-8-5-18(29-21)24(25,26)27/h5,8,14-16H,6-7,9-13H2,1-4H3,(H2,28,29,30,31,32)/t14-,15+/m1/s1
InChIKeyMFIMRWWBOSDVFD-CABCVRRESA-N
XLogP3.71
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The IUPAC name of [(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (CID 25155216) is [(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The canonical SMILES for [(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is C[C@@H]1CN(C(=O)N2Cc3c(Nc4nccc(C(F)(F)F)n4)n[nH]c3C2(C)C)[C@@H](C)CN1C1CCOCC1.
What is the InChIKey of [(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The InChIKey is MFIMRWWBOSDVFD-CABCVRRESA-N. The full InChI is InChI=1S/C24H33F3N8O2/c1-14-12-34(15(2)11-33(14)16-6-9-37-10-7-16)22(36)35-13-17-19(23(35,3)4)31-32-20(17)30-21-28-8-5-18(29-21)24(25,26)27/h5,8,14-16H,6-7,9-13H2,1-4H3,(H2,28,29,30,31,32)/t14-,15+/m1/s1.
What are the key properties of [(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
[(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone has a molecular weight of 522.58 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2,5-dimethyl-4-(oxan-4-yl)piperazin-1-yl]-[6,6-dimethyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 25155216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).