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

C45H45F2N13O5 — CID 122673791

IUPACN-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCc4cccc(F)c4)c3n2)CC1.C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCc4nc5cc(F)ccc5o4)c3n2)CC1
InChIInChI=1S/C23H22FN7O3.C22H23FN6O2/c1-2-20(32)31-7-5-14(6-8-31)28-18-11-26-22-21(30-18)15(10-25-22)23(33)27-12-19-29-16-9-13(24)3-4-17(16)34-19;1-2-19(30)29-8-6-16(7-9-29)27-18-13-25-21-20(28-18)17(12-24-21)22(31)26-11-14-4-3-5-15(23)10-14/h2-4,9-11,14H,1,5-8,12H2,(H,25,26)(H,27,33)(H,28,30);2-5,10,12-13,16H,1,6-9,11H2,(H,24,25)(H,26,31)(H,27,28)
InChIKeySAFHDPACRNVOKZ-UHFFFAOYSA-N
MW885.94 g/mol
LogP5.37
Rot. Bonds12

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

N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122673791) has the molecular formula C45H45F2N13O5 and a molecular weight of 885.94 g/mol. Its IUPAC name is N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID122673791
Molecular FormulaC45H45F2N13O5
Molecular Weight885.94 g/mol
Exact Mass885.36
IUPAC NameN-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCc4cccc(F)c4)c3n2)CC1.C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCc4nc5cc(F)ccc5o4)c3n2)CC1
InChIInChI=1S/C23H22FN7O3.C22H23FN6O2/c1-2-20(32)31-7-5-14(6-8-31)28-18-11-26-22-21(30-18)15(10-25-22)23(33)27-12-19-29-16-9-13(24)3-4-17(16)34-19;1-2-19(30)29-8-6-16(7-9-29)27-18-13-25-21-20(28-18)17(12-24-21)22(31)26-11-14-4-3-5-15(23)10-14/h2-4,9-11,14H,1,5-8,12H2,(H,25,26)(H,27,33)(H,28,30);2-5,10,12-13,16H,1,6-9,11H2,(H,24,25)(H,26,31)(H,27,28)
InChIKeySAFHDPACRNVOKZ-UHFFFAOYSA-N
XLogP5.37
TPSA232.05 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500885.94
LogP ≤ 55.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122673791) is N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCc4cccc(F)c4)c3n2)CC1.C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCc4nc5cc(F)ccc5o4)c3n2)CC1.
What is the InChIKey of N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is SAFHDPACRNVOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O3.C22H23FN6O2/c1-2-20(32)31-7-5-14(6-8-31)28-18-11-26-22-21(30-18)15(10-25-22)23(33)27-12-19-29-16-9-13(24)3-4-17(16)34-19;1-2-19(30)29-8-6-16(7-9-29)27-18-13-25-21-20(28-18)17(12-24-21)22(31)26-11-14-4-3-5-15(23)10-14/h2-4,9-11,14H,1,5-8,12H2,(H,25,26)(H,27,33)(H,28,30);2-5,10,12-13,16H,1,6-9,11H2,(H,24,25)(H,26,31)(H,27,28).
What are the key properties of N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 885.94 g/mol, XLogP of 5.37, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122673791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).