N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide

C19H17FN8O — CID 71699928

IUPACN-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide
SMILESCCC(=O)N/N=C(\C)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1
InChIInChI=1S/C19H17FN8O/c1-3-17(29)25-24-11(2)16-9-22-18-19(23-16)28(27-26-18)10-13-7-12-5-4-6-21-15(12)8-14(13)20/h4-9H,3,10H2,1-2H3,(H,25,29)/b24-11+
InChIKeyBKPURHJUWXQFNS-BHGWPJFGSA-N
MW392.40 g/mol
LogP2.21
Rot. Bonds5

About N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide

N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide (PubChem CID 71699928) has the molecular formula C19H17FN8O and a molecular weight of 392.40 g/mol. Its IUPAC name is N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide.

Molecular Properties

Compound NameN-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide
PubChem CID71699928
Molecular FormulaC19H17FN8O
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC NameN-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide
SMILESCCC(=O)N/N=C(\C)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1
InChIInChI=1S/C19H17FN8O/c1-3-17(29)25-24-11(2)16-9-22-18-19(23-16)28(27-26-18)10-13-7-12-5-4-6-21-15(12)8-14(13)20/h4-9H,3,10H2,1-2H3,(H,25,29)/b24-11+
InChIKeyBKPURHJUWXQFNS-BHGWPJFGSA-N
XLogP2.21
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide?
The IUPAC name of N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide (CID 71699928) is N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide.
What is the SMILES notation for N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide?
The canonical SMILES for N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide is CCC(=O)N/N=C(\C)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1.
What is the InChIKey of N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide?
The InChIKey is BKPURHJUWXQFNS-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H17FN8O/c1-3-17(29)25-24-11(2)16-9-22-18-19(23-16)28(27-26-18)10-13-7-12-5-4-6-21-15(12)8-14(13)20/h4-9H,3,10H2,1-2H3,(H,25,29)/b24-11+.
What are the key properties of N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide?
N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide has a molecular weight of 392.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide is sourced from PubChem (CID 71699928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).