2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid

C20H26F3N3O4 — CID 174202722

IUPAC2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid
SMILES[2H]C([2H])C(C)(F)C(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)O
InChIInChI=1S/C20H26F3N3O4/c1-4-20(17(28)29,18(2,3)21)25-15(27)13-7-8-14(26-10-19(22,23)11-26)16(24-13)30-9-12-5-6-12/h7-8,12H,4-6,9-11H2,1-3H3,(H,25,27)(H,28,29)/i2D2
InChIKeyVDFRWDJMVJFXJH-CBTSVUPCSA-N
MW431.45 g/mol
LogP3.04
Rot. Bonds10

About 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid

2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid (PubChem CID 174202722) has the molecular formula C20H26F3N3O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid
PubChem CID174202722
Molecular FormulaC20H26F3N3O4
Molecular Weight431.45 g/mol
Exact Mass431.20
IUPAC Name2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid
SMILES[2H]C([2H])C(C)(F)C(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)O
InChIInChI=1S/C20H26F3N3O4/c1-4-20(17(28)29,18(2,3)21)25-15(27)13-7-8-14(26-10-19(22,23)11-26)16(24-13)30-9-12-5-6-12/h7-8,12H,4-6,9-11H2,1-3H3,(H,25,27)(H,28,29)/i2D2
InChIKeyVDFRWDJMVJFXJH-CBTSVUPCSA-N
XLogP3.04
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid?
The IUPAC name of 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid (CID 174202722) is 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid.
What is the SMILES notation for 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid?
The canonical SMILES for 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid is [2H]C([2H])C(C)(F)C(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)O.
What is the InChIKey of 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid?
The InChIKey is VDFRWDJMVJFXJH-CBTSVUPCSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c1-4-20(17(28)29,18(2,3)21)25-15(27)13-7-8-14(26-10-19(22,23)11-26)16(24-13)30-9-12-5-6-12/h7-8,12H,4-6,9-11H2,1-3H3,(H,25,27)(H,28,29)/i2D2.
What are the key properties of 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid?
2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid has a molecular weight of 431.45 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-4,4-dideuterio-2-ethyl-3-fluoro-3-methylbutanoic acid is sourced from PubChem (CID 174202722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).