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

C22H31F6N5O6 — CID 155864755

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

9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155864755) has the molecular formula C22H31F6N5O6 and a molecular weight of 575.51 g/mol. Its IUPAC name is 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155864755
• Molecular Formula: C22H31F6N5O6
• Molecular Weight: 575.51 g/mol
• Exact Mass: 575.22
• IUPAC Name: 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCCNC(=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/C18H29N5O2.2C2HF3O2/c1-4-7-19-17(24)16-9-18(25-21-16)6-5-8-22(13-18)11-15-10-20-23(12-15)14(2)3;2*3-2(4,5)1(6)7/h10,12,14H,4-9,11,13H2,1-3H3,(H,19,24);2*(H,6,7)
• InChIKey: IDWDMKJWLFTMGX-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 146.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155864755) is 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCCNC(=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 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IDWDMKJWLFTMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.2C2HF3O2/c1-4-7-19-17(24)16-9-18(25-21-16)6-5-8-22(13-18)11-15-10-20-23(12-15)14(2)3;2*3-2(4,5)1(6)7/h10,12,14H,4-9,11,13H2,1-3H3,(H,19,24);2*(H,6,7).

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

9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155864755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).