ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C32H44F4N8O — CID 176939443

About ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176939443) has the molecular formula C32H44F4N8O and a molecular weight of 632.75 g/mol. Its IUPAC name is ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 176939443
• Molecular Formula: C32H44F4N8O
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.36
• IUPAC Name: ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: CC.CCCNCC1CCCc2nc(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1
• InChI: InChI=1S/C30H38F4N8O.C2H6/c1-3-11-36-15-18-7-4-8-19-21-24(23(31)26(38-19)25-22(30(32,33)34)17(2)14-20(35)39-25)40-28(41-27(21)37-18)43-16-29-9-5-12-42(29)13-6-10-29;1-2/h14,18,36H,3-13,15-16H2,1-2H3,(H2,35,39)(H,37,40,41);1-2H3
• InChIKey: LTBBKSUSGVTBIO-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 114.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 176939443) is ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is CC.CCCNCC1CCCc2nc(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1.

What is the InChIKey of ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is LTBBKSUSGVTBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F4N8O.C2H6/c1-3-11-36-15-18-7-4-8-19-21-24(23(31)26(38-19)25-22(30(32,33)34)17(2)14-20(35)39-25)40-28(41-27(21)37-18)43-16-29-9-5-12-42(29)13-6-10-29;1-2/h14,18,36H,3-13,15-16H2,1-2H3,(H2,35,39)(H,37,40,41);1-2H3.

What are the key properties of ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 632.75 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176939443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).