9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid

C26H25F4N5O5 — CID 155863406

About 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid

9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid (PubChem CID 155863406) has the molecular formula C26H25F4N5O5 and a molecular weight of 563.51 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155863406
• Molecular Formula: C26H25F4N5O5
• Molecular Weight: 563.51 g/mol
• Exact Mass: 563.18
• IUPAC Name: 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1nccc1C(=O)N1CC(c2cccnc2)C2(C1)OCCN(Cc1ccc(F)cc1)C2=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24FN5O3.C2HF3O2/c1-28-21(8-10-27-28)22(31)30-15-20(18-3-2-9-26-13-18)24(16-30)23(32)29(11-12-33-24)14-17-4-6-19(25)7-5-17;3-2(4,5)1(6)7/h2-10,13,20H,11-12,14-16H2,1H3;(H,6,7)
• InChIKey: JRJCMJDZMBNILC-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid (CID 155863406) is 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid is Cn1nccc1C(=O)N1CC(c2cccnc2)C2(C1)OCCN(Cc1ccc(F)cc1)C2=O.O=C(O)C(F)(F)F.

What is the InChIKey of 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?

The InChIKey is JRJCMJDZMBNILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3.C2HF3O2/c1-28-21(8-10-27-28)22(31)30-15-20(18-3-2-9-26-13-18)24(16-30)23(32)29(11-12-33-24)14-17-4-6-19(25)7-5-17;3-2(4,5)1(6)7/h2-10,13,20H,11-12,14-16H2,1H3;(H,6,7).

What are the key properties of 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?

9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid has a molecular weight of 563.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).