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

C21H23F2N5O3 — CID 71525851

IUPACN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C21H23F2N5O3/c22-21(23)11-28(12-21)18-20(31-10-14-6-7-14)27-16(9-25-18)19(30)26-15(17(24)29)8-13-4-2-1-3-5-13/h1-5,9,14-15H,6-8,10-12H2,(H2,24,29)(H,26,30)/t15-/m0/s1
InChIKeyHYTQLVQAXRNXKA-HNNXBMFYSA-N
MW431.44 g/mol
LogP1.55
Rot. Bonds9

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

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (PubChem CID 71525851) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
PubChem CID71525851
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C21H23F2N5O3/c22-21(23)11-28(12-21)18-20(31-10-14-6-7-14)27-16(9-25-18)19(30)26-15(17(24)29)8-13-4-2-1-3-5-13/h1-5,9,14-15H,6-8,10-12H2,(H2,24,29)(H,26,30)/t15-/m0/s1
InChIKeyHYTQLVQAXRNXKA-HNNXBMFYSA-N
XLogP1.55
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-cyclopropyl-6-(cyclopropylmethoxy)pyrazine-2-carboxamide
CID 78098470
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(2-methyl-4-phenylbutan-2-yl)pyrazine-2-carboxamide
CID 71526660
N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
CID 78098364
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(2,2-dimethylpropyl)pyrazine-2-carboxamide
CID 90203812
methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-3,3-dimethylbutanoate
CID 71087806
6-(cyclopropylmethoxy)-N-[1-cyclopropyl-2-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
CID 141364887
6-(cyclopropylmethoxy)-N-[1-cyclopropyl-3-(2-methoxyethoxy)propan-2-yl]-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
CID 78010132
2-(tert-butylamino)acetamide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid
CID 90204266
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 71105626
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxamide
CID 71087216
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-6-phenylmethoxy-5-pyrrolidin-1-ylpyrazine-2-carboxamide
CID 24831256
N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-3-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)pyridine-2-carboxamide
CID 123368199

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (CID 71525851) is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The InChIKey is HYTQLVQAXRNXKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c22-21(23)11-28(12-21)18-20(31-10-14-6-7-14)27-16(9-25-18)19(30)26-15(17(24)29)8-13-4-2-1-3-5-13/h1-5,9,14-15H,6-8,10-12H2,(H2,24,29)(H,26,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 71525851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).