(4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C23H30F6N4O6 — CID 171695577

About (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

(4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695577) has the molecular formula C23H30F6N4O6 and a molecular weight of 572.50 g/mol. Its IUPAC name is (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171695577
• Molecular Formula: C23H30F6N4O6
• Molecular Weight: 572.50 g/mol
• Exact Mass: 572.21
• IUPAC Name: (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@H]1CN(Cc2ccco2)C[C@@]12COCCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N4O2.2C2HF3O2/c1-16-9-23(12-18-4-3-6-25-18)14-19(16)13-22(5-7-24-15-19)11-17-8-20-21(2)10-17;2*3-2(4,5)1(6)7/h3-4,6,8,10,16H,5,7,9,11-15H2,1-2H3;2*(H,6,7)/t16-,19-;;/m0../s1
• InChIKey: FRQMKUXKCQIBPO-VBKBRSQCSA-N
• XLogP: 3.25
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 171695577) is (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is C[C@H]1CN(Cc2ccco2)C[C@@]12COCCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FRQMKUXKCQIBPO-VBKBRSQCSA-N. The full InChI is InChI=1S/C19H28N4O2.2C2HF3O2/c1-16-9-23(12-18-4-3-6-25-18)14-19(16)13-22(5-7-24-15-19)11-17-8-20-21(2)10-17;2*3-2(4,5)1(6)7/h3-4,6,8,10,16H,5,7,9,11-15H2,1-2H3;2*(H,6,7)/t16-,19-;;/m0../s1.

What are the key properties of (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

(4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylpyrazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).