1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one

C24H26F6N4O — CID 59570416

IUPAC1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one
SMILESCc1ccc(C(C(=O)CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN3CCC[C@@H]3C2)cn1
InChIInChI=1S/C24H26F6N4O/c1-15-4-5-16(12-31-15)22(34-8-7-33-6-2-3-20(33)14-34)21(35)13-32-19-10-17(23(25,26)27)9-18(11-19)24(28,29)30/h4-5,9-12,20,22,32H,2-3,6-8,13-14H2,1H3/t20-,22?/m1/s1
InChIKeyHIYUHYABWQAHRD-PSDZMVHGSA-N
MW500.49 g/mol
LogP4.93
Rot. Bonds6

About 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one

1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one (PubChem CID 59570416) has the molecular formula C24H26F6N4O and a molecular weight of 500.49 g/mol. Its IUPAC name is 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one
PubChem CID59570416
Molecular FormulaC24H26F6N4O
Molecular Weight500.49 g/mol
Exact Mass500.20
IUPAC Name1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one
SMILESCc1ccc(C(C(=O)CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN3CCC[C@@H]3C2)cn1
InChIInChI=1S/C24H26F6N4O/c1-15-4-5-16(12-31-15)22(34-8-7-33-6-2-3-20(33)14-34)21(35)13-32-19-10-17(23(25,26)27)9-18(11-19)24(28,29)30/h4-5,9-12,20,22,32H,2-3,6-8,13-14H2,1H3/t20-,22?/m1/s1
InChIKeyHIYUHYABWQAHRD-PSDZMVHGSA-N
XLogP4.93
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate
CID 59570519
3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one
CID 59570525
2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(6-methyl-2-pyridinyl)acetamide
CID 59570409
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine
CID 173317143
1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen
CID 161237581
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide
CID 20666481
N-[(3R)-1-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]propanamide
CID 165043198
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine
CID 114937154
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2,4-difluorophenyl)propan-1-one
CID 79929510
2-(methylamino)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 154892703
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 22086523

Frequently Asked Questions

What is the IUPAC name of 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one?
The IUPAC name of 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one (CID 59570416) is 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one.
What is the SMILES notation for 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one?
The canonical SMILES for 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one is Cc1ccc(C(C(=O)CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN3CCC[C@@H]3C2)cn1.
What is the InChIKey of 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one?
The InChIKey is HIYUHYABWQAHRD-PSDZMVHGSA-N. The full InChI is InChI=1S/C24H26F6N4O/c1-15-4-5-16(12-31-15)22(34-8-7-33-6-2-3-20(33)14-34)21(35)13-32-19-10-17(23(25,26)27)9-18(11-19)24(28,29)30/h4-5,9-12,20,22,32H,2-3,6-8,13-14H2,1H3/t20-,22?/m1/s1.
What are the key properties of 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one?
1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one has a molecular weight of 500.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one is sourced from PubChem (CID 59570416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).