6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine

C31H47F2N5O4 — CID 158019084

IUPAC6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine
SMILESCCCCCCCCCCN[C@@H](CC1CC1)c1noc(C)n1.O=C(O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C18H33N3O.C13H14F2N2O3/c1-3-4-5-6-7-8-9-10-13-19-17(14-16-11-12-16)18-20-15(2)22-21-18;14-13(15)6-17(7-13)10-4-3-9(12(18)19)16-11(10)20-5-8-1-2-8/h16-17,19H,3-14H2,1-2H3;3-4,8H,1-2,5-7H2,(H,18,19)/t17-;/m0./s1
InChIKeyFFVMLKOPECRMNJ-LMOVPXPDSA-N
MW591.74 g/mol
LogP6.97
Rot. Bonds18

About 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine (PubChem CID 158019084) has the molecular formula C31H47F2N5O4 and a molecular weight of 591.74 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine
PubChem CID158019084
Molecular FormulaC31H47F2N5O4
Molecular Weight591.74 g/mol
Exact Mass591.36
IUPAC Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine
SMILESCCCCCCCCCCN[C@@H](CC1CC1)c1noc(C)n1.O=C(O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C18H33N3O.C13H14F2N2O3/c1-3-4-5-6-7-8-9-10-13-19-17(14-16-11-12-16)18-20-15(2)22-21-18;14-13(15)6-17(7-13)10-4-3-9(12(18)19)16-11(10)20-5-8-1-2-8/h16-17,19H,3-14H2,1-2H3;3-4,8H,1-2,5-7H2,(H,18,19)/t17-;/m0./s1
InChIKeyFFVMLKOPECRMNJ-LMOVPXPDSA-N
XLogP6.97
TPSA113.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?
The IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine (CID 158019084) is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine.
What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?
The canonical SMILES for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine is CCCCCCCCCCN[C@@H](CC1CC1)c1noc(C)n1.O=C(O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?
The InChIKey is FFVMLKOPECRMNJ-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H33N3O.C13H14F2N2O3/c1-3-4-5-6-7-8-9-10-13-19-17(14-16-11-12-16)18-20-15(2)22-21-18;14-13(15)6-17(7-13)10-4-3-9(12(18)19)16-11(10)20-5-8-1-2-8/h16-17,19H,3-14H2,1-2H3;3-4,8H,1-2,5-7H2,(H,18,19)/t17-;/m0./s1.
What are the key properties of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine has a molecular weight of 591.74 g/mol, XLogP of 6.97, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine is sourced from PubChem (CID 158019084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).