(9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C22H22F3N9 — CID 139359909

IUPAC(9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFC(F)(F)c1cn2c(-c3nccc(N4CC(c5cn[nH]c5)N5CCCC[C@H]5C4)n3)cnc2cn1
InChIInChI=1S/C22H22F3N9/c23-22(24,25)18-13-34-16(9-28-20(34)10-27-18)21-26-5-4-19(31-21)32-11-15-3-1-2-6-33(15)17(12-32)14-7-29-30-8-14/h4-5,7-10,13,15,17H,1-3,6,11-12H2,(H,29,30)/t15-,17?/m0/s1
InChIKeyKPSMTKLYPMFPST-MYJWUSKBSA-N
MW469.48 g/mol
LogP3.34
Rot. Bonds3

About (9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 139359909) has the molecular formula C22H22F3N9 and a molecular weight of 469.48 g/mol. Its IUPAC name is (9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID139359909
Molecular FormulaC22H22F3N9
Molecular Weight469.48 g/mol
Exact Mass469.20
IUPAC Name(9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFC(F)(F)c1cn2c(-c3nccc(N4CC(c5cn[nH]c5)N5CCCC[C@H]5C4)n3)cnc2cn1
InChIInChI=1S/C22H22F3N9/c23-22(24,25)18-13-34-16(9-28-20(34)10-27-18)21-26-5-4-19(31-21)32-11-15-3-1-2-6-33(15)17(12-32)14-7-29-30-8-14/h4-5,7-10,13,15,17H,1-3,6,11-12H2,(H,29,30)/t15-,17?/m0/s1
InChIKeyKPSMTKLYPMFPST-MYJWUSKBSA-N
XLogP3.34
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

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Related Compounds

(2R,6R)-2-methyl-6-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine
CID 152617043
3-[4-[3-(methoxymethyl)azepan-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358750
3-[4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358095
6-(trifluoromethyl)-3-[4-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 139358679
(Z)-2-[(8aS)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-3-iminoprop-1-en-1-amine
CID 139357773
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
3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358421
3-[4-(3-pyrimidin-2-ylpiperidin-1-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139357815
1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 139358662
3-[4-[4-(1H-imidazol-2-ylmethyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344867
3-[4-[3-(2-chloro-1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358770
3-[4-[4-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344857

Frequently Asked Questions

What is the IUPAC name of (9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 139359909) is (9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is FC(F)(F)c1cn2c(-c3nccc(N4CC(c5cn[nH]c5)N5CCCC[C@H]5C4)n3)cnc2cn1.
What is the InChIKey of (9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is KPSMTKLYPMFPST-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H22F3N9/c23-22(24,25)18-13-34-16(9-28-20(34)10-27-18)21-26-5-4-19(31-21)32-11-15-3-1-2-6-33(15)17(12-32)14-7-29-30-8-14/h4-5,7-10,13,15,17H,1-3,6,11-12H2,(H,29,30)/t15-,17?/m0/s1.
What are the key properties of (9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 469.48 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 139359909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).