N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide

C18H24F2N4O3S — CID 71087872

IUPACN-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(N)=O
InChIInChI=1S/C18H24F2N4O3S/c1-28-7-6-12(15(21)25)22-16(26)13-4-5-14(24-9-18(19,20)10-24)17(23-13)27-8-11-2-3-11/h4-5,11-12H,2-3,6-10H2,1H3,(H2,21,25)(H,22,26)/t12-/m0/s1
InChIKeyHIIMUTITXSDGLG-LBPRGKRZSA-N
MW414.48 g/mol
LogP1.66
Rot. Bonds10

About N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide

N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide (PubChem CID 71087872) has the molecular formula C18H24F2N4O3S and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
PubChem CID71087872
Molecular FormulaC18H24F2N4O3S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC NameN-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(N)=O
InChIInChI=1S/C18H24F2N4O3S/c1-28-7-6-12(15(21)25)22-16(26)13-4-5-14(24-9-18(19,20)10-24)17(23-13)27-8-11-2-3-11/h4-5,11-12H,2-3,6-10H2,1H3,(H2,21,25)(H,22,26)/t12-/m0/s1
InChIKeyHIIMUTITXSDGLG-LBPRGKRZSA-N
XLogP1.66
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide (CID 71087872) is N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide is CSCC[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
The InChIKey is HIIMUTITXSDGLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24F2N4O3S/c1-28-7-6-12(15(21)25)22-16(26)13-4-5-14(24-9-18(19,20)10-24)17(23-13)27-8-11-2-3-11/h4-5,11-12H,2-3,6-10H2,1H3,(H2,21,25)(H,22,26)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 71087872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).