(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O5 — CID 155827803

About (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827803) has the molecular formula C22H32F6N4O5 and a molecular weight of 546.51 g/mol. Its IUPAC name is (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827803
• Molecular Formula: C22H32F6N4O5
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.23
• IUPAC Name: (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H30N4O.2C2HF3O2/c1-20-8-16(7-19-20)10-21-6-5-18(13-21)14-22(9-15-3-4-15)11-17(18)12-23-2;2*3-2(4,5)1(6)7/h7-8,15,17H,3-6,9-14H2,1-2H3;2*(H,6,7)/t17-,18-;;/m0../s1
• InChIKey: HNUSPNSNHBHRJG-MPGISEFESA-N
• XLogP: 2.87
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155827803) is (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HNUSPNSNHBHRJG-MPGISEFESA-N. The full InChI is InChI=1S/C18H30N4O.2C2HF3O2/c1-20-8-16(7-19-20)10-21-6-5-18(13-21)14-22(9-15-3-4-15)11-17(18)12-23-2;2*3-2(4,5)1(6)7/h7-8,15,17H,3-6,9-14H2,1-2H3;2*(H,6,7)/t17-,18-;;/m0../s1.

What are the key properties of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.51 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).