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

C21H17ClF3N3O4 — CID 146425280

IUPAC8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)F)cc1
InChIInChI=1S/C21H17ClF3N3O4/c22-14-5-15(23)18(26-8-14)27-10-16(29)28(9-11-1-3-12(4-2-11)17(24)25)21(20(27)32)6-13(7-21)19(30)31/h1-5,8,13,17H,6-7,9-10H2,(H,30,31)
InChIKeyCKWSFZSZLYJNBL-UHFFFAOYSA-N
MW467.83 g/mol
LogP3.42
Rot. Bonds5

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

8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 146425280) has the molecular formula C21H17ClF3N3O4 and a molecular weight of 467.83 g/mol. Its IUPAC name is 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid
PubChem CID146425280
Molecular FormulaC21H17ClF3N3O4
Molecular Weight467.83 g/mol
Exact Mass467.09
IUPAC Name8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)F)cc1
InChIInChI=1S/C21H17ClF3N3O4/c22-14-5-15(23)18(26-8-14)27-10-16(29)28(9-11-1-3-12(4-2-11)17(24)25)21(20(27)32)6-13(7-21)19(30)31/h1-5,8,13,17H,6-7,9-10H2,(H,30,31)
InChIKeyCKWSFZSZLYJNBL-UHFFFAOYSA-N
XLogP3.42
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.83
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid (CID 146425280) is 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid is O=C(O)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)F)cc1.
What is the InChIKey of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is CKWSFZSZLYJNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4/c22-14-5-15(23)18(26-8-14)27-10-16(29)28(9-11-1-3-12(4-2-11)17(24)25)21(20(27)32)6-13(7-21)19(30)31/h1-5,8,13,17H,6-7,9-10H2,(H,30,31).
What are the key properties of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid?
8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 467.83 g/mol, XLogP of 3.42, 5 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)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 146425280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).