N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)

C19H28F6N4O7S — CID 155850299

About N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850299) has the molecular formula C19H28F6N4O7S and a molecular weight of 570.51 g/mol. Its IUPAC name is N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155850299
• Molecular Formula: C19H28F6N4O7S
• Molecular Weight: 570.51 g/mol
• Exact Mass: 570.16
• IUPAC Name: N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCS(=O)(=O)NCCC1CCOC12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H26N4O3S.2C2HF3O2/c1-3-23(20,21)17-6-4-14-5-7-22-15(14)11-19(12-15)10-13-8-16-18(2)9-13;2*3-2(4,5)1(6)7/h8-9,14,17H,3-7,10-12H2,1-2H3;2*(H,6,7)
• InChIKey: VFPPVMXWMVDABD-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 151.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 155850299) is N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)NCCC1CCOC12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VFPPVMXWMVDABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S.2C2HF3O2/c1-3-23(20,21)17-6-4-14-5-7-22-15(14)11-19(12-15)10-13-8-16-18(2)9-13;2*3-2(4,5)1(6)7/h8-9,14,17H,3-7,10-12H2,1-2H3;2*(H,6,7).

What are the key properties of N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.51 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).