N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine

C22H24F3N9 — CID 139359900

IUPACN-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(N2CC(c3cn[nH]c3)N3CCC[C@H]3C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C22H24F3N9/c1-26-11-17(32-8-6-27-19(14-32)22(23,24)25)21-28-5-4-20(31-21)33-12-16-3-2-7-34(16)18(13-33)15-9-29-30-10-15/h4-6,9-11,14,16,18H,1-3,7-8,12-13H2,(H,29,30)/b17-11-/t16-,18?/m0/s1
InChIKeyRCUXATBQCIWNDE-HMSVGDKXSA-N
MW471.49 g/mol
LogP3.01
Rot. Bonds5

About N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine

N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine (PubChem CID 139359900) has the molecular formula C22H24F3N9 and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
PubChem CID139359900
Molecular FormulaC22H24F3N9
Molecular Weight471.49 g/mol
Exact Mass471.21
IUPAC NameN-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(N2CC(c3cn[nH]c3)N3CCC[C@H]3C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C22H24F3N9/c1-26-11-17(32-8-6-27-19(14-32)22(23,24)25)21-28-5-4-20(31-21)33-12-16-3-2-7-34(16)18(13-33)15-9-29-30-10-15/h4-6,9-11,14,16,18H,1-3,7-8,12-13H2,(H,29,30)/b17-11-/t16-,18?/m0/s1
InChIKeyRCUXATBQCIWNDE-HMSVGDKXSA-N
XLogP3.01
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine with MolForge

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Related Compounds

3-[5-(3,3-difluoropiperidin-1-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine
CID 134594284
3-[4-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343209
3-[2-[(3R,5R)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]-1H-pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343346
3-[4-[(3R,5R)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343347
3-[4-[2-methyl-3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343425
3-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343447
3-[4-[4-ethyl-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343506
3-[4-[2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343565
3-[4-[2,5-dimethyl-3-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343647
3-[4-[(3R,5S)-3-methyl-5-(1H-pyrazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343659
3-[2-[(3S,5R)-3-(5-fluoro-1H-pyrazol-4-yl)-5-methylpiperidin-1-yl]-1H-pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343711
3-[4-[2-methyl-5-propan-2-yl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343726

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine (CID 139359900) is N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine is C=N/C=C(/c1nccc(N2CC(c3cn[nH]c3)N3CCC[C@H]3C2)n1)N1C=C(C(F)(F)F)N=CC1.
What is the InChIKey of N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The InChIKey is RCUXATBQCIWNDE-HMSVGDKXSA-N. The full InChI is InChI=1S/C22H24F3N9/c1-26-11-17(32-8-6-27-19(14-32)22(23,24)25)21-28-5-4-20(31-21)33-12-16-3-2-7-34(16)18(13-33)15-9-29-30-10-15/h4-6,9-11,14,16,18H,1-3,7-8,12-13H2,(H,29,30)/b17-11-/t16-,18?/m0/s1.
What are the key properties of N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine has a molecular weight of 471.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine is sourced from PubChem (CID 139359900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).