1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid

C30H31F3N4O3 — CID 142763071

About 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid

1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid (PubChem CID 142763071) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid
• PubChem CID: 142763071
• Molecular Formula: C30H31F3N4O3
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.23
• IUPAC Name: 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid
• SMILES: O=C(O)C1C=CC(C(F)(F)F)=CN1C1CCc2ccc(C(=O)N3CCC4(CCN(c5ccncc5)CC4)C3)cc21
• InChI: InChI=1S/C30H31F3N4O3/c31-30(32,33)22-4-6-26(28(39)40)37(18-22)25-5-3-20-1-2-21(17-24(20)25)27(38)36-16-11-29(19-36)9-14-35(15-10-29)23-7-12-34-13-8-23/h1-2,4,6-8,12-13,17-18,25-26H,3,5,9-11,14-16,19H2,(H,39,40)
• InChIKey: YVJGUEUBHVVZMZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid?

The IUPAC name of 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid (CID 142763071) is 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid.

What is the SMILES notation for 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid?

The canonical SMILES for 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid is O=C(O)C1C=CC(C(F)(F)F)=CN1C1CCc2ccc(C(=O)N3CCC4(CCN(c5ccncc5)CC4)C3)cc21.

What is the InChIKey of 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid?

The InChIKey is YVJGUEUBHVVZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c31-30(32,33)22-4-6-26(28(39)40)37(18-22)25-5-3-20-1-2-21(17-24(20)25)27(38)36-16-11-29(19-36)9-14-35(15-10-29)23-7-12-34-13-8-23/h1-2,4,6-8,12-13,17-18,25-26H,3,5,9-11,14-16,19H2,(H,39,40).

What are the key properties of 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid?

1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid has a molecular weight of 552.60 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 142763071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).