N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide

C20H28F2N4O3 — CID 78098364

IUPACN-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
SMILESCC(C)(O)C(CC1CC1)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C20H28F2N4O3/c1-19(2,28)15(7-12-3-4-12)25-17(27)14-8-23-16(26-10-20(21,22)11-26)18(24-14)29-9-13-5-6-13/h8,12-13,15,28H,3-7,9-11H2,1-2H3,(H,25,27)
InChIKeyCOYOROFWIHPEIU-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.39
Rot. Bonds9

About N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide

N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (PubChem CID 78098364) has the molecular formula C20H28F2N4O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
PubChem CID78098364
Molecular FormulaC20H28F2N4O3
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC NameN-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
SMILESCC(C)(O)C(CC1CC1)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C20H28F2N4O3/c1-19(2,28)15(7-12-3-4-12)25-17(27)14-8-23-16(26-10-20(21,22)11-26)18(24-14)29-9-13-5-6-13/h8,12-13,15,28H,3-7,9-11H2,1-2H3,(H,25,27)
InChIKeyCOYOROFWIHPEIU-UHFFFAOYSA-N
XLogP2.39
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The IUPAC name of N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (CID 78098364) is N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide is CC(C)(O)C(CC1CC1)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
The InChIKey is COYOROFWIHPEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N4O3/c1-19(2,28)15(7-12-3-4-12)25-17(27)14-8-23-16(26-10-20(21,22)11-26)18(24-14)29-9-13-5-6-13/h8,12-13,15,28H,3-7,9-11H2,1-2H3,(H,25,27).
What are the key properties of N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?
N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropyl-3-hydroxy-3-methylbutan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 78098364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).