N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide

C17H21F3N6O3 — CID 23202607

IUPACN-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide
SMILESCn1nc(C(F)(F)F)cc1Oc1cncc(CCCC(=O)NCCCC(N)=O)n1
InChIInChI=1S/C17H21F3N6O3/c1-26-16(8-12(25-26)17(18,19)20)29-15-10-22-9-11(24-15)4-2-6-14(28)23-7-3-5-13(21)27/h8-10H,2-7H2,1H3,(H2,21,27)(H,23,28)
InChIKeyXKVWWYPBWRKOED-UHFFFAOYSA-N
MW414.39 g/mol
LogP1.73
Rot. Bonds10

About N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide

N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide (PubChem CID 23202607) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide
PubChem CID23202607
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC NameN-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide
SMILESCn1nc(C(F)(F)F)cc1Oc1cncc(CCCC(=O)NCCCC(N)=O)n1
InChIInChI=1S/C17H21F3N6O3/c1-26-16(8-12(25-26)17(18,19)20)29-15-10-22-9-11(24-15)4-2-6-14(28)23-7-3-5-13(21)27/h8-10H,2-7H2,1H3,(H2,21,27)(H,23,28)
InChIKeyXKVWWYPBWRKOED-UHFFFAOYSA-N
XLogP1.73
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide (CID 23202607) is N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide is Cn1nc(C(F)(F)F)cc1Oc1cncc(CCCC(=O)NCCCC(N)=O)n1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide?
The InChIKey is XKVWWYPBWRKOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O3/c1-26-16(8-12(25-26)17(18,19)20)29-15-10-22-9-11(24-15)4-2-6-14(28)23-7-3-5-13(21)27/h8-10H,2-7H2,1H3,(H2,21,27)(H,23,28).
What are the key properties of N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide?
N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide has a molecular weight of 414.39 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrazin-2-yl]butanamide is sourced from PubChem (CID 23202607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).