N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide

C20H20F3N5O3 — CID 71526221

IUPACN-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-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)c1ccc(F)cc1
InChIInChI=1S/C20H20F3N5O3/c21-13-5-3-12(4-6-13)15(16(24)29)27-18(30)14-7-25-17(28-9-20(22,23)10-28)19(26-14)31-8-11-1-2-11/h3-7,11,15H,1-2,8-10H2,(H2,24,29)(H,27,30)/t15-/m0/s1
InChIKeySVQRAXYBMUCBHM-HNNXBMFYSA-N
MW435.41 g/mol
LogP1.82
Rot. Bonds8

About N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide

N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (PubChem CID 71526221) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
PubChem CID71526221
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC NameN-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-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)c1ccc(F)cc1
InChIInChI=1S/C20H20F3N5O3/c21-13-5-3-12(4-6-13)15(16(24)29)27-18(30)14-7-25-17(28-9-20(22,23)10-28)19(26-14)31-8-11-1-2-11/h3-7,11,15H,1-2,8-10H2,(H2,24,29)(H,27,30)/t15-/m0/s1
InChIKeySVQRAXYBMUCBHM-HNNXBMFYSA-N
XLogP1.82
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 51.82
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-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (CID 71526221) is N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-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)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The InChIKey is SVQRAXYBMUCBHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c21-13-5-3-12(4-6-13)15(16(24)29)27-18(30)14-7-25-17(28-9-20(22,23)10-28)19(26-14)31-8-11-1-2-11/h3-7,11,15H,1-2,8-10H2,(H2,24,29)(H,27,30)/t15-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 1.82, 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-1-(4-fluorophenyl)-2-oxoethyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 71526221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).