N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C24H31F6N5O5 — CID 155823516

About N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823516) has the molecular formula C24H31F6N5O5 and a molecular weight of 583.53 g/mol. Its IUPAC name is N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823516
• Molecular Formula: C24H31F6N5O5
• Molecular Weight: 583.53 g/mol
• Exact Mass: 583.22
• IUPAC Name: N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1ccccn1)C1COC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29N5O.2C2HF3O2/c1-23(15-18-5-3-4-8-21-18)19-11-20(26-16-19)6-9-25(10-7-20)14-17-12-22-24(2)13-17;2*3-2(4,5)1(6)7/h3-5,8,12-13,19H,6-7,9-11,14-16H2,1-2H3;2*(H,6,7)
• InChIKey: KEVGFKUTKNWUCM-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155823516) is N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccccn1)C1COC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KEVGFKUTKNWUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.2C2HF3O2/c1-23(15-18-5-3-4-8-21-18)19-11-20(26-16-19)6-9-25(10-7-20)14-17-12-22-24(2)13-17;2*3-2(4,5)1(6)7/h3-5,8,12-13,19H,6-7,9-11,14-16H2,1-2H3;2*(H,6,7).

What are the key properties of N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).