methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate

C20H27F2N3O4 — CID 71087806

IUPACmethyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C
InChIInChI=1S/C20H27F2N3O4/c1-19(2,3)15(18(27)28-4)24-16(26)13-7-8-14(25-10-20(21,22)11-25)17(23-13)29-9-12-5-6-12/h7-8,12,15H,5-6,9-11H2,1-4H3,(H,24,26)/t15-/m1/s1
InChIKeyGXHCAONCNNNCRD-OAHLLOKOSA-N
MW411.45 g/mol
LogP2.64
Rot. Bonds7

About methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate

methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate (PubChem CID 71087806) has the molecular formula C20H27F2N3O4 and a molecular weight of 411.45 g/mol. Its IUPAC name is methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate
PubChem CID71087806
Molecular FormulaC20H27F2N3O4
Molecular Weight411.45 g/mol
Exact Mass411.20
IUPAC Namemethyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C
InChIInChI=1S/C20H27F2N3O4/c1-19(2,3)15(18(27)28-4)24-16(26)13-7-8-14(25-10-20(21,22)11-25)17(23-13)29-9-12-5-6-12/h7-8,12,15H,5-6,9-11H2,1-4H3,(H,24,26)/t15-/m1/s1
InChIKeyGXHCAONCNNNCRD-OAHLLOKOSA-N
XLogP2.64
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate (CID 71087806) is methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate?
The InChIKey is GXHCAONCNNNCRD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27F2N3O4/c1-19(2,3)15(18(27)28-4)24-16(26)13-7-8-14(25-10-20(21,22)11-25)17(23-13)29-9-12-5-6-12/h7-8,12,15H,5-6,9-11H2,1-4H3,(H,24,26)/t15-/m1/s1.
What are the key properties of methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate has a molecular weight of 411.45 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 71087806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).