[(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone

C26H30F3N5O2 — CID 129081903

IUPAC[(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone
SMILESCC1(C2C[C@@H]3CN(C(=O)c4cn5nc(N6CCOCC6)ccc5n4)C[C@@H]3C2)CC=CC=C1C(F)(F)F
InChIInChI=1S/C26H30F3N5O2/c1-25(7-3-2-4-21(25)26(27,28)29)19-12-17-14-33(15-18(17)13-19)24(35)20-16-34-22(30-20)5-6-23(31-34)32-8-10-36-11-9-32/h2-6,16-19H,7-15H2,1H3/t17-,18+,19?,25?
InChIKeyHRYFVBQYBLLTSA-MBRCDQNCSA-N
MW501.55 g/mol
LogP4.12
Rot. Bonds3

About [(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone

[(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone (PubChem CID 129081903) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is [(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone
PubChem CID129081903
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC Name[(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone
SMILESCC1(C2C[C@@H]3CN(C(=O)c4cn5nc(N6CCOCC6)ccc5n4)C[C@@H]3C2)CC=CC=C1C(F)(F)F
InChIInChI=1S/C26H30F3N5O2/c1-25(7-3-2-4-21(25)26(27,28)29)19-12-17-14-33(15-18(17)13-19)24(35)20-16-34-22(30-20)5-6-23(31-34)32-8-10-36-11-9-32/h2-6,16-19H,7-15H2,1H3/t17-,18+,19?,25?
InChIKeyHRYFVBQYBLLTSA-MBRCDQNCSA-N
XLogP4.12
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone?
The IUPAC name of [(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone (CID 129081903) is [(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone?
The canonical SMILES for [(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone is CC1(C2C[C@@H]3CN(C(=O)c4cn5nc(N6CCOCC6)ccc5n4)C[C@@H]3C2)CC=CC=C1C(F)(F)F.
What is the InChIKey of [(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone?
The InChIKey is HRYFVBQYBLLTSA-MBRCDQNCSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-25(7-3-2-4-21(25)26(27,28)29)19-12-17-14-33(15-18(17)13-19)24(35)20-16-34-22(30-20)5-6-23(31-34)32-8-10-36-11-9-32/h2-6,16-19H,7-15H2,1H3/t17-,18+,19?,25?.
What are the key properties of [(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone?
[(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone has a molecular weight of 501.55 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-[1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone is sourced from PubChem (CID 129081903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).