8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid

C20H15ClF4N4O4 — CID 146425955

IUPAC8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)N1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15ClF4N4O4/c21-13-5-14(22)16(26-6-13)28-8-15(30)29(19(17(28)31)9-27(10-19)18(32)33)7-11-1-3-12(4-2-11)20(23,24)25/h1-6H,7-10H2,(H,32,33)
InChIKeyHYAVCQJKQHRUHO-UHFFFAOYSA-N
MW486.81 g/mol
LogP3.00
Rot. Bonds3

About 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid

8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 146425955) has the molecular formula C20H15ClF4N4O4 and a molecular weight of 486.81 g/mol. Its IUPAC name is 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid
PubChem CID146425955
Molecular FormulaC20H15ClF4N4O4
Molecular Weight486.81 g/mol
Exact Mass486.07
IUPAC Name8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)N1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15ClF4N4O4/c21-13-5-14(22)16(26-6-13)28-8-15(30)29(19(17(28)31)9-27(10-19)18(32)33)7-11-1-3-12(4-2-11)20(23,24)25/h1-6H,7-10H2,(H,32,33)
InChIKeyHYAVCQJKQHRUHO-UHFFFAOYSA-N
XLogP3.00
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.81
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid (CID 146425955) is 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid is O=C(O)N1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is HYAVCQJKQHRUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O4/c21-13-5-14(22)16(26-6-13)28-8-15(30)29(19(17(28)31)9-27(10-19)18(32)33)7-11-1-3-12(4-2-11)20(23,24)25/h1-6H,7-10H2,(H,32,33).
What are the key properties of 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid?
8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 486.81 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 146425955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).