N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H27F6N5O6 — CID 155864957

About N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155864957) has the molecular formula C20H27F6N5O6 and a molecular weight of 547.45 g/mol. Its IUPAC name is N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155864957
• Molecular Formula: C20H27F6N5O6
• Molecular Weight: 547.45 g/mol
• Exact Mass: 547.19
• IUPAC Name: N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)C1=NOC2(CCCN(Cc3cnn(C(C)C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25N5O2.2C2HF3O2/c1-12(2)21-10-13(8-18-21)9-20-6-4-5-16(11-20)7-14(19-23-16)15(22)17-3;2*3-2(4,5)1(6)7/h8,10,12H,4-7,9,11H2,1-3H3,(H,17,22);2*(H,6,7)
• InChIKey: DIEIKBMXWNNOFB-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 146.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155864957) is N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)C1=NOC2(CCCN(Cc3cnn(C(C)C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DIEIKBMXWNNOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.2C2HF3O2/c1-12(2)21-10-13(8-18-21)9-20-6-4-5-16(11-20)7-14(19-23-16)15(22)17-3;2*3-2(4,5)1(6)7/h8,10,12H,4-7,9,11H2,1-3H3,(H,17,22);2*(H,6,7).

What are the key properties of N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155864957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).