1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine

C34H38F5N9O2 — CID 176974668

About 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine

1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine (PubChem CID 176974668) has the molecular formula C34H38F5N9O2 and a molecular weight of 699.73 g/mol. Its IUPAC name is 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
• PubChem CID: 176974668
• Molecular Formula: C34H38F5N9O2
• Molecular Weight: 699.73 g/mol
• Exact Mass: 699.31
• IUPAC Name: 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
• SMILES: CC1CCN(C)C1.CCOc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5[nH]ncc45)c(F)c3n1)OC[C@H](C)N2C(C)c1cc(F)cnc1N
• InChI: InChI=1S/C28H25F5N8O2.C6H13N/c1-5-42-27-38-23-19-25(39-27)41(13(4)15-7-14(29)8-35-24(15)34)12(3)10-43-26(19)37-22(21(23)30)18-16-9-36-40-17(16)6-11(2)20(18)28(31,32)33;1-6-3-4-7(2)5-6/h6-9,12-13H,5,10H2,1-4H3,(H2,34,35)(H,36,40);6H,3-5H2,1-2H3/t12-,13?;/m0./s1
• InChIKey: MBVUPWSAIIPWLN-NQJMHYHOSA-N
• XLogP: 6.86
• TPSA: 131.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.73
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The IUPAC name of 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine (CID 176974668) is 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine.

What is the SMILES notation for 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The canonical SMILES for 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine is CC1CCN(C)C1.CCOc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5[nH]ncc45)c(F)c3n1)OC[C@H](C)N2C(C)c1cc(F)cnc1N.

What is the InChIKey of 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The InChIKey is MBVUPWSAIIPWLN-NQJMHYHOSA-N. The full InChI is InChI=1S/C28H25F5N8O2.C6H13N/c1-5-42-27-38-23-19-25(39-27)41(13(4)15-7-14(29)8-35-24(15)34)12(3)10-43-26(19)37-22(21(23)30)18-16-9-36-40-17(16)6-11(2)20(18)28(31,32)33;1-6-3-4-7(2)5-6/h6-9,12-13H,5,10H2,1-4H3,(H2,34,35)(H,36,40);6H,3-5H2,1-2H3/t12-,13?;/m0./s1.

What are the key properties of 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine has a molecular weight of 699.73 g/mol, XLogP of 6.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine is sourced from PubChem (CID 176974668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).