(3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C25H29F3N6O2 — CID 156899150

About (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 156899150) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

• Compound Name: (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
• PubChem CID: 156899150
• Molecular Formula: C25H29F3N6O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
• SMILES: Cn1cc2cc(-c3cc(C(F)(F)F)c(N4C[C@H]5C[C@H](N)C[C@@H]5[C@@H]4C[C@H]4COCCO4)nn3)ccc2n1
• InChI: InChI=1S/C25H29F3N6O2/c1-33-11-16-6-14(2-3-21(16)32-33)22-10-20(25(26,27)28)24(31-30-22)34-12-15-7-17(29)8-19(15)23(34)9-18-13-35-4-5-36-18/h2-3,6,10-11,15,17-19,23H,4-5,7-9,12-13,29H2,1H3/t15-,17+,18+,19+,23+/m1/s1
• InChIKey: WVLCJEAENFAHEC-HYUBVOGNSA-N
• XLogP: 3.40
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

The IUPAC name of (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 156899150) is (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

What is the SMILES notation for (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

The canonical SMILES for (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cn1cc2cc(-c3cc(C(F)(F)F)c(N4C[C@H]5C[C@H](N)C[C@@H]5[C@@H]4C[C@H]4COCCO4)nn3)ccc2n1.

What is the InChIKey of (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

The InChIKey is WVLCJEAENFAHEC-HYUBVOGNSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-33-11-16-6-14(2-3-21(16)32-33)22-10-20(25(26,27)28)24(31-30-22)34-12-15-7-17(29)8-19(15)23(34)9-18-13-35-4-5-36-18/h2-3,6,10-11,15,17-19,23H,4-5,7-9,12-13,29H2,1H3/t15-,17+,18+,19+,23+/m1/s1.

What are the key properties of (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

(3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 502.54 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 156899150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).