N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline

C26H31FN4O3S — CID 144651950

IUPACN-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)C[C@H](C)c1cc(NC(=C2CC2)c2cnc(OCC#C)cn2)ccc1F
InChIInChI=1S/C26H31FN4O3S/c1-6-12-34-24-15-29-22(14-30-24)25(18-8-9-18)31-19-10-11-21(27)20(13-19)17(3)16-35(32,33)26(4,5)23(28)7-2/h1,10-11,13-15,17,28,31H,7-9,12,16H2,2-5H3/b28-23+/t17-/m0/s1
InChIKeyJYEMJHCHTHGXLX-ZKAUOXRGSA-N
MW498.62 g/mol
LogP4.97
Rot. Bonds11

About N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline

N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline (PubChem CID 144651950) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline.

Molecular Properties

Compound NameN-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline
PubChem CID144651950
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC NameN-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)C[C@H](C)c1cc(NC(=C2CC2)c2cnc(OCC#C)cn2)ccc1F
InChIInChI=1S/C26H31FN4O3S/c1-6-12-34-24-15-29-22(14-30-24)25(18-8-9-18)31-19-10-11-21(27)20(13-19)17(3)16-35(32,33)26(4,5)23(28)7-2/h1,10-11,13-15,17,28,31H,7-9,12,16H2,2-5H3/b28-23+/t17-/m0/s1
InChIKeyJYEMJHCHTHGXLX-ZKAUOXRGSA-N
XLogP4.97
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline?
The IUPAC name of N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline (CID 144651950) is N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline.
What is the SMILES notation for N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline?
The canonical SMILES for N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline is [H]/N=C(\CC)C(C)(C)S(=O)(=O)C[C@H](C)c1cc(NC(=C2CC2)c2cnc(OCC#C)cn2)ccc1F.
What is the InChIKey of N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline?
The InChIKey is JYEMJHCHTHGXLX-ZKAUOXRGSA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-6-12-34-24-15-29-22(14-30-24)25(18-8-9-18)31-19-10-11-21(27)20(13-19)17(3)16-35(32,33)26(4,5)23(28)7-2/h1,10-11,13-15,17,28,31H,7-9,12,16H2,2-5H3/b28-23+/t17-/m0/s1.
What are the key properties of N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline?
N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline has a molecular weight of 498.62 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline is sourced from PubChem (CID 144651950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).