N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide

C20H21F2N5O3 — CID 71525669

IUPACN-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
SMILESNC(=O)[C@@H](NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccccc1
InChIInChI=1S/C20H21F2N5O3/c21-20(22)10-27(11-20)17-19(30-9-12-6-7-12)25-14(8-24-17)18(29)26-15(16(23)28)13-4-2-1-3-5-13/h1-5,8,12,15H,6-7,9-11H2,(H2,23,28)(H,26,29)/t15-/m0/s1
InChIKeyROZWRGFLJMJOOI-HNNXBMFYSA-N
MW417.42 g/mol
LogP1.68
Rot. Bonds8

About N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide

N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (PubChem CID 71525669) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
PubChem CID71525669
Molecular FormulaC20H21F2N5O3
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC NameN-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
SMILESNC(=O)[C@@H](NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccccc1
InChIInChI=1S/C20H21F2N5O3/c21-20(22)10-27(11-20)17-19(30-9-12-6-7-12)25-14(8-24-17)18(29)26-15(16(23)28)13-4-2-1-3-5-13/h1-5,8,12,15H,6-7,9-11H2,(H2,23,28)(H,26,29)/t15-/m0/s1
InChIKeyROZWRGFLJMJOOI-HNNXBMFYSA-N
XLogP1.68
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (CID 71525669) is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide is NC(=O)[C@@H](NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The InChIKey is ROZWRGFLJMJOOI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c21-20(22)10-27(11-20)17-19(30-9-12-6-7-12)25-14(8-24-17)18(29)26-15(16(23)28)13-4-2-1-3-5-13/h1-5,8,12,15H,6-7,9-11H2,(H2,23,28)(H,26,29)/t15-/m0/s1.
What are the key properties of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide has a molecular weight of 417.42 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 71525669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).