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

C19H26F2N4O3 — CID 71105611

IUPACN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(N)=O
InChIInChI=1S/C19H26F2N4O3/c1-11(2)7-14(16(22)26)23-17(27)13-5-6-15(25-9-19(20,21)10-25)18(24-13)28-8-12-3-4-12/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H2,22,26)(H,23,27)/t14-/m0/s1
InChIKeyXUSOZPXGGRAERL-AWEZNQCLSA-N
MW396.44 g/mol
LogP1.96
Rot. Bonds9

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

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide (PubChem CID 71105611) has the molecular formula C19H26F2N4O3 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
PubChem CID71105611
Molecular FormulaC19H26F2N4O3
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC NameN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(N)=O
InChIInChI=1S/C19H26F2N4O3/c1-11(2)7-14(16(22)26)23-17(27)13-5-6-15(25-9-19(20,21)10-25)18(24-13)28-8-12-3-4-12/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H2,22,26)(H,23,27)/t14-/m0/s1
InChIKeyXUSOZPXGGRAERL-AWEZNQCLSA-N
XLogP1.96
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide (CID 71105611) is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide is CC(C)C[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-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
The InChIKey is XUSOZPXGGRAERL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26F2N4O3/c1-11(2)7-14(16(22)26)23-17(27)13-5-6-15(25-9-19(20,21)10-25)18(24-13)28-8-12-3-4-12/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H2,22,26)(H,23,27)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 71105611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).