N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C26H31F3N6O — CID 168795137

About N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 168795137) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

• Compound Name: N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
• PubChem CID: 168795137
• Molecular Formula: C26H31F3N6O
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.25
• IUPAC Name: N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
• SMILES: Cn1cnc2ccc(-c3cc(C(F)(F)F)c(NC4CC5CN(CC6CCOCC6)CC5C4)nn3)cc21
• InChI: InChI=1S/C26H31F3N6O/c1-34-15-30-22-3-2-17(10-24(22)34)23-11-21(26(27,28)29)25(33-32-23)31-20-8-18-13-35(14-19(18)9-20)12-16-4-6-36-7-5-16/h2-3,10-11,15-16,18-20H,4-9,12-14H2,1H3,(H,31,33)
• InChIKey: ALXJHEHPVIRJOW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

The IUPAC name of N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 168795137) is N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

What is the SMILES notation for N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

The canonical SMILES for N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cn1cnc2ccc(-c3cc(C(F)(F)F)c(NC4CC5CN(CC6CCOCC6)CC5C4)nn3)cc21.

What is the InChIKey of N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

The InChIKey is ALXJHEHPVIRJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O/c1-34-15-30-22-3-2-17(10-24(22)34)23-11-21(26(27,28)29)25(33-32-23)31-20-8-18-13-35(14-19(18)9-20)12-16-4-6-36-7-5-16/h2-3,10-11,15-16,18-20H,4-9,12-14H2,1H3,(H,31,33).

What are the key properties of N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 500.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 168795137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).