N-[(6,7-difluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H19F2N7O3 — CID 122683119

IUPACN-[(6,7-difluoro-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)NCc4nc5ccc(F)c(F)c5o4)c3n2)CC1
InChIInChI=1S/C22H19F2N7O3/c1-2-17(32)31-7-5-30(6-8-31)15-10-26-21-19(29-15)12(9-25-21)22(33)27-11-16-28-14-4-3-13(23)18(24)20(14)34-16/h2-4,9-10H,1,5-8,11H2,(H,25,26)(H,27,33)
InChIKeyGENWOZJIGCFYPV-UHFFFAOYSA-N
MW467.44 g/mol
LogP2.14
Rot. Bonds5

About N-[(6,7-difluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(6,7-difluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122683119) has the molecular formula C22H19F2N7O3 and a molecular weight of 467.44 g/mol. Its IUPAC name is N-[(6,7-difluoro-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-[(6,7-difluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID122683119
Molecular FormulaC22H19F2N7O3
Molecular Weight467.44 g/mol
Exact Mass467.15
IUPAC NameN-[(6,7-difluoro-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)NCc4nc5ccc(F)c(F)c5o4)c3n2)CC1
InChIInChI=1S/C22H19F2N7O3/c1-2-17(32)31-7-5-30(6-8-31)15-10-26-21-19(29-15)12(9-25-21)22(33)27-11-16-28-14-4-3-13(23)18(24)20(14)34-16/h2-4,9-10H,1,5-8,11H2,(H,25,26)(H,27,33)
InChIKeyGENWOZJIGCFYPV-UHFFFAOYSA-N
XLogP2.14
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.14
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-[(6,7-difluoro-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-[(6,7-difluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122683119) is N-[(6,7-difluoro-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-[(6,7-difluoro-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-[(6,7-difluoro-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)NCc4nc5ccc(F)c(F)c5o4)c3n2)CC1.
What is the InChIKey of N-[(6,7-difluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is GENWOZJIGCFYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O3/c1-2-17(32)31-7-5-30(6-8-31)15-10-26-21-19(29-15)12(9-25-21)22(33)27-11-16-28-14-4-3-13(23)18(24)20(14)34-16/h2-4,9-10H,1,5-8,11H2,(H,25,26)(H,27,33).
What are the key properties of N-[(6,7-difluoro-1,3-benzoxazol-2-yl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(6,7-difluoro-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 467.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-difluoro-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 122683119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).