methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate

C21H29F2N3O4 — CID 90202626

IUPACmethyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)CC(C)C
InChIInChI=1S/C21H29F2N3O4/c1-13(2)8-15(20(28)29-3)9-24-18(27)16-6-7-17(26-11-21(22,23)12-26)19(25-16)30-10-14-4-5-14/h6-7,13-15H,4-5,8-12H2,1-3H3,(H,24,27)
InChIKeyUTZUNVZSWHFJPP-UHFFFAOYSA-N
MW425.48 g/mol
LogP2.89
Rot. Bonds10

About methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate

methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate (PubChem CID 90202626) has the molecular formula C21H29F2N3O4 and a molecular weight of 425.48 g/mol. Its IUPAC name is methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate
PubChem CID90202626
Molecular FormulaC21H29F2N3O4
Molecular Weight425.48 g/mol
Exact Mass425.21
IUPAC Namemethyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)CC(C)C
InChIInChI=1S/C21H29F2N3O4/c1-13(2)8-15(20(28)29-3)9-24-18(27)16-6-7-17(26-11-21(22,23)12-26)19(25-16)30-10-14-4-5-14/h6-7,13-15H,4-5,8-12H2,1-3H3,(H,24,27)
InChIKeyUTZUNVZSWHFJPP-UHFFFAOYSA-N
XLogP2.89
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate?
The IUPAC name of methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate (CID 90202626) is methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate is COC(=O)C(CNC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)CC(C)C.
What is the InChIKey of methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate?
The InChIKey is UTZUNVZSWHFJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O4/c1-13(2)8-15(20(28)29-3)9-24-18(27)16-6-7-17(26-11-21(22,23)12-26)19(25-16)30-10-14-4-5-14/h6-7,13-15H,4-5,8-12H2,1-3H3,(H,24,27).
What are the key properties of methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate?
methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate has a molecular weight of 425.48 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]methyl]-4-methylpentanoate is sourced from PubChem (CID 90202626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).