8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H19ClFN3O4 — CID 170506531

IUPAC8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(c3ncc(Cl)cc3F)CC2)CN1C(=O)c1ccoc1
InChIInChI=1S/C19H19ClFN3O4/c20-13-7-14(21)16(22-9-13)23-4-2-19(3-5-23)8-15(18(26)27)24(11-19)17(25)12-1-6-28-10-12/h1,6-7,9-10,15H,2-5,8,11H2,(H,26,27)
InChIKeyUFMJWXVMHOCIJX-UHFFFAOYSA-N
MW407.83 g/mol
LogP3.05
Rot. Bonds3

About 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 170506531) has the molecular formula C19H19ClFN3O4 and a molecular weight of 407.83 g/mol. Its IUPAC name is 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID170506531
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC Name8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(c3ncc(Cl)cc3F)CC2)CN1C(=O)c1ccoc1
InChIInChI=1S/C19H19ClFN3O4/c20-13-7-14(21)16(22-9-13)23-4-2-19(3-5-23)8-15(18(26)27)24(11-19)17(25)12-1-6-28-10-12/h1,6-7,9-10,15H,2-5,8,11H2,(H,26,27)
InChIKeyUFMJWXVMHOCIJX-UHFFFAOYSA-N
XLogP3.05
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 170506531) is 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1CC2(CCN(c3ncc(Cl)cc3F)CC2)CN1C(=O)c1ccoc1.
What is the InChIKey of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is UFMJWXVMHOCIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4/c20-13-7-14(21)16(22-9-13)23-4-2-19(3-5-23)8-15(18(26)27)24(11-19)17(25)12-1-6-28-10-12/h1,6-7,9-10,15H,2-5,8,11H2,(H,26,27).
What are the key properties of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 407.83 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 170506531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).