3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C22H22F3N5O — CID 19579440

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1
InChIInChI=1S/C22H22F3N5O/c1-14-4-6-15(7-5-14)18-11-19(22(23,24)25)30-20(27-18)17(12-26-30)21(31)29-10-9-28-8-2-3-16(28)13-29/h4-7,11-12,16H,2-3,8-10,13H2,1H3
InChIKeyMHNNEIFFBMDCCR-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.64
Rot. Bonds2

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 19579440) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID19579440
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1
InChIInChI=1S/C22H22F3N5O/c1-14-4-6-15(7-5-14)18-11-19(22(23,24)25)30-20(27-18)17(12-26-30)21(31)29-10-9-28-8-2-3-16(28)13-29/h4-7,11-12,16H,2-3,8-10,13H2,1H3
InChIKeyMHNNEIFFBMDCCR-UHFFFAOYSA-N
XLogP3.64
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 19579440) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is MHNNEIFFBMDCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-14-4-6-15(7-5-14)18-11-19(22(23,24)25)30-20(27-18)17(12-26-30)21(31)29-10-9-28-8-2-3-16(28)13-29/h4-7,11-12,16H,2-3,8-10,13H2,1H3.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 429.45 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 19579440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).