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

C21H20F3N9 — CID 139343447

IUPAC3-[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
SMILESFC(F)(F)c1cn2c(-c3nccc(N4CC(c5cn[nH]c5)N5CCC[C@H]5C4)n3)cnc2cn1
InChIInChI=1S/C21H20F3N9/c22-21(23,24)17-12-33-15(8-27-19(33)9-26-17)20-25-4-3-18(30-20)31-10-14-2-1-5-32(14)16(11-31)13-6-28-29-7-13/h3-4,6-9,12,14,16H,1-2,5,10-11H2,(H,28,29)/t14-,16?/m0/s1
InChIKeyZJNTTZHMINDTAW-LBAUFKAWSA-N
MW455.45 g/mol
LogP2.95
Rot. Bonds3

About 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

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 (PubChem CID 139343447) has the molecular formula C21H20F3N9 and a molecular weight of 455.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID139343447
Molecular FormulaC21H20F3N9
Molecular Weight455.45 g/mol
Exact Mass455.18
IUPAC Name3-[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
SMILESFC(F)(F)c1cn2c(-c3nccc(N4CC(c5cn[nH]c5)N5CCC[C@H]5C4)n3)cnc2cn1
InChIInChI=1S/C21H20F3N9/c22-21(23,24)17-12-33-15(8-27-19(33)9-26-17)20-25-4-3-18(30-20)31-10-14-2-1-5-32(14)16(11-31)13-6-28-29-7-13/h3-4,6-9,12,14,16H,1-2,5,10-11H2,(H,28,29)/t14-,16?/m0/s1
InChIKeyZJNTTZHMINDTAW-LBAUFKAWSA-N
XLogP2.95
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1cn2c(-c3nccc(N4CC(c5cn[nH]c5)N5CCC[C@H]5C4)n3)cnc2cn1.
What is the InChIKey of 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?
The InChIKey is ZJNTTZHMINDTAW-LBAUFKAWSA-N. The full InChI is InChI=1S/C21H20F3N9/c22-21(23,24)17-12-33-15(8-27-19(33)9-26-17)20-25-4-3-18(30-20)31-10-14-2-1-5-32(14)16(11-31)13-6-28-29-7-13/h3-4,6-9,12,14,16H,1-2,5,10-11H2,(H,28,29)/t14-,16?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 455.45 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139343447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).