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

C25H30F6N4O7S — CID 155867020

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

N-methyl-N-(pyridin-3-ylmethyl)-1-(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155867020) has the molecular formula C25H30F6N4O7S and a molecular weight of 644.59 g/mol. Its IUPAC name is N-methyl-N-(pyridin-3-ylmethyl)-1-(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-N-(pyridin-3-ylmethyl)-1-(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155867020
• Molecular Formula: C25H30F6N4O7S
• Molecular Weight: 644.59 g/mol
• Exact Mass: 644.17
• IUPAC Name: N-methyl-N-(pyridin-3-ylmethyl)-1-(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1cccnc1)CC1CC2(CCN(S(=O)(=O)c3ccccn3)CC2)CO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N4O3S.2C2HF3O2/c1-24(15-18-5-4-9-22-14-18)16-19-13-21(17-28-19)7-11-25(12-8-21)29(26,27)20-6-2-3-10-23-20;2*3-2(4,5)1(6)7/h2-6,9-10,14,19H,7-8,11-13,15-17H2,1H3;2*(H,6,7)
• InChIKey: NAFWDSGJQZDQBH-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 150.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-methyl-N-(pyridin-3-ylmethyl)-1-(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 155867020) is N-methyl-N-(pyridin-3-ylmethyl)-1-(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-methyl-N-(pyridin-3-ylmethyl)-1-(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is CN(Cc1cccnc1)CC1CC2(CCN(S(=O)(=O)c3ccccn3)CC2)CO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is NAFWDSGJQZDQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S.2C2HF3O2/c1-24(15-18-5-4-9-22-14-18)16-19-13-21(17-28-19)7-11-25(12-8-21)29(26,27)20-6-2-3-10-23-20;2*3-2(4,5)1(6)7/h2-6,9-10,14,19H,7-8,11-13,15-17H2,1H3;2*(H,6,7).

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

N-methyl-N-(pyridin-3-ylmethyl)-1-(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 644.59 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(pyridin-3-ylmethyl)-1-(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155867020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).