1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid

C25H33F3N4O4 — CID 171693432

About 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid

1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 171693432) has the molecular formula C25H33F3N4O4 and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 171693432
• Molecular Formula: C25H33F3N4O4
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.25
• IUPAC Name: 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: COCC1CC2(CCN(C(=O)C3(C#N)CCCC3)CC2)CN1Cc1cccnc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H32N4O2.C2HF3O2/c1-29-16-20-13-22(18-27(20)15-19-5-4-10-25-14-19)8-11-26(12-9-22)21(28)23(17-24)6-2-3-7-23;3-2(4,5)1(6)7/h4-5,10,14,20H,2-3,6-9,11-13,15-16,18H2,1H3;(H,6,7)
• InChIKey: DIERARWGUVKSQD-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 106.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid (CID 171693432) is 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(C(=O)C3(C#N)CCCC3)CC2)CN1Cc1cccnc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is DIERARWGUVKSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.C2HF3O2/c1-29-16-20-13-22(18-27(20)15-19-5-4-10-25-14-19)8-11-26(12-9-22)21(28)23(17-24)6-2-3-7-23;3-2(4,5)1(6)7/h4-5,10,14,20H,2-3,6-9,11-13,15-16,18H2,1H3;(H,6,7).

What are the key properties of 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid?

1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 510.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).