(1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

C₂₉H₃₆F₂N₈O₂ — CID 166634030

About (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

(1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (PubChem CID 166634030) has the molecular formula C₂₉H₃₆F₂N₈O₂ and a molecular weight of 566.66 g/mol. Its IUPAC name is (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.

Molecular Properties

• Compound Name: (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
• PubChem CID: 166634030
• Molecular Formula: C₂₉H₃₆F₂N₈O₂
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.29
• IUPAC Name: (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
• SMILES: Cc1nnc2c(NC3CCN(CC(C)(F)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
• InChI: InChI=1S/C29H36F2N8O2/c1-16(2)24-25-20-8-6-5-7-18(20)13-23(27(40)33-24)38(25)28(41)22-14-21(26-35-34-17(3)39(26)36-22)32-19-9-11-37(12-10-19)15-29(4,30)31/h5-8,14,16,19,23-25,32H,9-13,15H2,1-4H3,(H,33,40)/t23-,24+,25+/m0/s1
• InChIKey: OAFNXIAXHDYYCH-ISJGIBHGSA-N
• XLogP: 3.23
• TPSA: 107.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?

The IUPAC name of (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (CID 166634030) is (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.

What is the SMILES notation for (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?

The canonical SMILES for (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is Cc1nnc2c(NC3CCN(CC(C)(F)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12.

What is the InChIKey of (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?

The InChIKey is OAFNXIAXHDYYCH-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H36F2N8O2/c1-16(2)24-25-20-8-6-5-7-18(20)13-23(27(40)33-24)38(25)28(41)22-14-21(26-35-34-17(3)39(26)36-22)32-19-9-11-37(12-10-19)15-29(4,30)31/h5-8,14,16,19,23-25,32H,9-13,15H2,1-4H3,(H,33,40)/t23-,24+,25+/m0/s1.

What are the key properties of (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?

(1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one has a molecular weight of 566.66 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is sourced from PubChem (CID 166634030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166634030 — identifiers, structure, computed properties (public domain)

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