2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid

C20H28FN3O5 — CID 172774577

IUPAC2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid
SMILESCCC(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)(C(=O)O)C(C)F
InChIInChI=1S/C20H28FN3O5/c1-4-20(12(2)21,19(26)27)23-17(25)15-7-8-16(24-9-14(10-24)28-3)18(22-15)29-11-13-5-6-13/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyNKIMJPRDJJLZBK-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.03
Rot. Bonds10

About 2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid

2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid (PubChem CID 172774577) has the molecular formula C20H28FN3O5 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid.

Molecular Properties

Compound Name2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid
PubChem CID172774577
Molecular FormulaC20H28FN3O5
Molecular Weight409.46 g/mol
Exact Mass409.20
IUPAC Name2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid
SMILESCCC(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)(C(=O)O)C(C)F
InChIInChI=1S/C20H28FN3O5/c1-4-20(12(2)21,19(26)27)23-17(25)15-7-8-16(24-9-14(10-24)28-3)18(22-15)29-11-13-5-6-13/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyNKIMJPRDJJLZBK-UHFFFAOYSA-N
XLogP2.03
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid?
The IUPAC name of 2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid (CID 172774577) is 2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid.
What is the SMILES notation for 2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid?
The canonical SMILES for 2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid is CCC(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)(C(=O)O)C(C)F.
What is the InChIKey of 2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid?
The InChIKey is NKIMJPRDJJLZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O5/c1-4-20(12(2)21,19(26)27)23-17(25)15-7-8-16(24-9-14(10-24)28-3)18(22-15)29-11-13-5-6-13/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid?
2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid has a molecular weight of 409.46 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethyl-3-fluorobutanoic acid is sourced from PubChem (CID 172774577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).