[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C22H24F2N5O+ — CID 2056463

IUPAC[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CC[NH+]5CCC[C@@H]5C4)c3n2)cc1
InChIInChI=1S/C22H23F2N5O/c1-14-4-6-15(7-5-14)18-11-19(20(23)24)29-21(26-18)17(12-25-29)22(30)28-10-9-27-8-2-3-16(27)13-28/h4-7,11-12,16,20H,2-3,8-10,13H2,1H3/p+1/t16-/m1/s1
InChIKeyAVXCTAKHTFWYNB-MRXNPFEDSA-O
MW412.46 g/mol
LogP2.15
Rot. Bonds3

About [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 2056463) has the molecular formula C22H24F2N5O+ and a molecular weight of 412.46 g/mol. Its IUPAC name is [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID2056463
Molecular FormulaC22H24F2N5O+
Molecular Weight412.46 g/mol
Exact Mass412.19
IUPAC Name[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CC[NH+]5CCC[C@@H]5C4)c3n2)cc1
InChIInChI=1S/C22H23F2N5O/c1-14-4-6-15(7-5-14)18-11-19(20(23)24)29-21(26-18)17(12-25-29)22(30)28-10-9-27-8-2-3-16(27)13-28/h4-7,11-12,16,20H,2-3,8-10,13H2,1H3/p+1/t16-/m1/s1
InChIKeyAVXCTAKHTFWYNB-MRXNPFEDSA-O
XLogP2.15
TPSA54.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Related Compounds

[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 3158188
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 1094047
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1094009
[4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4748035
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 51389973
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 1094006
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 51610575
azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4772783
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone
CID 5045226
7-(difluoromethyl)-5-(4-methylphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995554
[4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51390088
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 15998029

Frequently Asked Questions

What is the IUPAC name of [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 2056463) is [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CC[NH+]5CCC[C@@H]5C4)c3n2)cc1.
What is the InChIKey of [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is AVXCTAKHTFWYNB-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H23F2N5O/c1-14-4-6-15(7-5-14)18-11-19(20(23)24)29-21(26-18)17(12-25-29)22(30)28-10-9-27-8-2-3-16(27)13-28/h4-7,11-12,16,20H,2-3,8-10,13H2,1H3/p+1/t16-/m1/s1.
What are the key properties of [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 412.46 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 2056463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).