N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H20FN7O3 — CID 122683120

IUPACN-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)NCc4nc5cc(F)ccc5o4)c3n2)CC1
InChIInChI=1S/C22H20FN7O3/c1-2-19(31)30-7-5-29(6-8-30)17-11-25-21-20(28-17)14(10-24-21)22(32)26-12-18-27-15-9-13(23)3-4-16(15)33-18/h2-4,9-11H,1,5-8,12H2,(H,24,25)(H,26,32)
InChIKeyUZUHXSWVFZRJKV-UHFFFAOYSA-N
MW449.45 g/mol
LogP2.00
Rot. Bonds5

About N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122683120) has the molecular formula C22H20FN7O3 and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID122683120
Molecular FormulaC22H20FN7O3
Molecular Weight449.45 g/mol
Exact Mass449.16
IUPAC NameN-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)NCc4nc5cc(F)ccc5o4)c3n2)CC1
InChIInChI=1S/C22H20FN7O3/c1-2-19(31)30-7-5-29(6-8-30)17-11-25-21-20(28-17)14(10-24-21)22(32)26-12-18-27-15-9-13(23)3-4-16(15)33-18/h2-4,9-11H,1,5-8,12H2,(H,24,25)(H,26,32)
InChIKeyUZUHXSWVFZRJKV-UHFFFAOYSA-N
XLogP2.00
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122683120) is N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)NCc4nc5cc(F)ccc5o4)c3n2)CC1.
What is the InChIKey of N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is UZUHXSWVFZRJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O3/c1-2-19(31)30-7-5-29(6-8-30)17-11-25-21-20(28-17)14(10-24-21)22(32)26-12-18-27-15-9-13(23)3-4-16(15)33-18/h2-4,9-11H,1,5-8,12H2,(H,24,25)(H,26,32).
What are the key properties of N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122683120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).