3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)

C25H37F6N5O6 — CID 155837609

About 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)

3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837609) has the molecular formula C25H37F6N5O6 and a molecular weight of 617.59 g/mol. Its IUPAC name is 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837609
• Molecular Formula: C25H37F6N5O6
• Molecular Weight: 617.59 g/mol
• Exact Mass: 617.26
• IUPAC Name: 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCC2(CN(CCOC)CC23CCN(Cc2cnn(C)c2)CC3)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H35N5O2.2C2HF3O2/c1-4-26-10-7-21(19(26)27)17-25(11-12-28-3)16-20(21)5-8-24(9-6-20)15-18-13-22-23(2)14-18;2*3-2(4,5)1(6)7/h13-14H,4-12,15-17H2,1-3H3;2*(H,6,7)
• InChIKey: NKVATDLHPJALNS-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 128.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.59
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155837609) is 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) is CCN1CCC2(CN(CCOC)CC23CCN(Cc2cnn(C)c2)CC3)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NKVATDLHPJALNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.2C2HF3O2/c1-4-26-10-7-21(19(26)27)17-25(11-12-28-3)16-20(21)5-8-24(9-6-20)15-18-13-22-23(2)14-18;2*3-2(4,5)1(6)7/h13-14H,4-12,15-17H2,1-3H3;2*(H,6,7).

What are the key properties of 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 617.59 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).