N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

About N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 123994796) has the molecular formula C23H21F3N8O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name	N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID	123994796
Molecular Formula	C23H21F3N8O2
Molecular Weight	498.47 g/mol
Exact Mass	498.17
IUPAC Name	N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES	[H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)C(=O)N3CC(C#N)C3)c2n1)c1ccc(C(F)(F)F)cc1NC
InChI	InChI=1S/C23H21F3N8O2/c1-11(22(36)34-9-12(6-27)10-34)32-21(35)15-7-30-20-19(15)33-17(8-31-20)18(28)14-4-3-13(23(24,25)26)5-16(14)29-2/h3-5,7-8,11-12,28-29H,9-10H2,1-2H3,(H,30,31)(H,32,35)/b28-18-
InChIKey	RVEFUZKSDJCXJV-VEILYXNESA-N
XLogP	2.53
TPSA	150.65 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 123994796) is N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)C(=O)N3CC(C#N)C3)c2n1)c1ccc(C(F)(F)F)cc1NC.

What is the InChIKey of N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is RVEFUZKSDJCXJV-VEILYXNESA-N. The full InChI is InChI=1S/C23H21F3N8O2/c1-11(22(36)34-9-12(6-27)10-34)32-21(35)15-7-30-20-19(15)33-17(8-31-20)18(28)14-4-3-13(23(24,25)26)5-16(14)29-2/h3-5,7-8,11-12,28-29H,9-10H2,1-2H3,(H,30,31)(H,32,35)/b28-18-.

What are the key properties of N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 498.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 123994796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).