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

C18H23F2N5O3 — CID 71525852

IUPACN-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
SMILESNC(=O)[C@H](CC1CC1)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C18H23F2N5O3/c19-18(20)8-25(9-18)15-17(28-7-11-3-4-11)24-13(6-22-15)16(27)23-12(14(21)26)5-10-1-2-10/h6,10-12H,1-5,7-9H2,(H2,21,26)(H,23,27)/t12-/m0/s1
InChIKeyDWGCXRDAZDSRTM-LBPRGKRZSA-N
MW395.41 g/mol
LogP1.10
Rot. Bonds9

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

N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (PubChem CID 71525852) has the molecular formula C18H23F2N5O3 and a molecular weight of 395.41 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
PubChem CID71525852
Molecular FormulaC18H23F2N5O3
Molecular Weight395.41 g/mol
Exact Mass395.18
IUPAC NameN-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
SMILESNC(=O)[C@H](CC1CC1)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C18H23F2N5O3/c19-18(20)8-25(9-18)15-17(28-7-11-3-4-11)24-13(6-22-15)16(27)23-12(14(21)26)5-10-1-2-10/h6,10-12H,1-5,7-9H2,(H2,21,26)(H,23,27)/t12-/m0/s1
InChIKeyDWGCXRDAZDSRTM-LBPRGKRZSA-N
XLogP1.10
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.10
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-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (CID 71525852) is N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide is NC(=O)[C@H](CC1CC1)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The InChIKey is DWGCXRDAZDSRTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23F2N5O3/c19-18(20)8-25(9-18)15-17(28-7-11-3-4-11)24-13(6-22-15)16(27)23-12(14(21)26)5-10-1-2-10/h6,10-12H,1-5,7-9H2,(H2,21,26)(H,23,27)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide has a molecular weight of 395.41 g/mol, XLogP of 1.10, 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-3-cyclopropyl-1-oxopropan-2-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 71525852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).