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

C23H22FN7O3 — CID 122673985

IUPACN-[(6-fluoro-1,3-benzoxazol-2-yl)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)NCc4nc5ccc(F)cc5o4)c3n2)CC1
InChIInChI=1S/C23H22FN7O3/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)27-12-19-29-16-4-3-13(24)9-17(16)34-19/h2-4,9-11,14H,1,5-8,12H2,(H,25,26)(H,27,33)(H,28,30)
InChIKeyAYHIBHDVONMBKW-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.76
Rot. Bonds6

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

N-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122673985) has the molecular formula C23H22FN7O3 and a molecular weight of 463.47 g/mol. Its IUPAC name is N-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID122673985
Molecular FormulaC23H22FN7O3
Molecular Weight463.47 g/mol
Exact Mass463.18
IUPAC NameN-[(6-fluoro-1,3-benzoxazol-2-yl)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)NCc4nc5ccc(F)cc5o4)c3n2)CC1
InChIInChI=1S/C23H22FN7O3/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)27-12-19-29-16-4-3-13(24)9-17(16)34-19/h2-4,9-11,14H,1,5-8,12H2,(H,25,26)(H,27,33)(H,28,30)
InChIKeyAYHIBHDVONMBKW-UHFFFAOYSA-N
XLogP2.76
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.76
H-Bond Donors ≤ 53
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-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122673985) is N-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(6-fluoro-1,3-benzoxazol-2-yl)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)NCc4nc5ccc(F)cc5o4)c3n2)CC1.
What is the InChIKey of N-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is AYHIBHDVONMBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O3/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)27-12-19-29-16-4-3-13(24)9-17(16)34-19/h2-4,9-11,14H,1,5-8,12H2,(H,25,26)(H,27,33)(H,28,30).
What are the key properties of N-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122673985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).