5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane

C28H41F2N5O2S — CID 144786084

IUPAC5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane
SMILESC/N=C(\N)C(S)CF.CC(C)C.CCc1cc(NC(=O)c2cnc(OCC#CC(C)(C)C)cn2)ccc1F
InChIInChI=1S/C20H22FN3O2.C4H9FN2S.C4H10/c1-5-14-11-15(7-8-16(14)21)24-19(25)17-12-23-18(13-22-17)26-10-6-9-20(2,3)4;1-7-4(6)3(8)2-5;1-4(2)3/h7-8,11-13H,5,10H2,1-4H3,(H,24,25);3,8H,2H2,1H3,(H2,6,7);4H,1-3H3
InChIKeyQBUWHNGGFCJUDI-UHFFFAOYSA-N
MW549.73 g/mol
LogP5.76
Rot. Bonds7

About 5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane

5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane (PubChem CID 144786084) has the molecular formula C28H41F2N5O2S and a molecular weight of 549.73 g/mol. Its IUPAC name is 5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane.

Molecular Properties

Compound Name5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane
PubChem CID144786084
Molecular FormulaC28H41F2N5O2S
Molecular Weight549.73 g/mol
Exact Mass549.29
IUPAC Name5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane
SMILESC/N=C(\N)C(S)CF.CC(C)C.CCc1cc(NC(=O)c2cnc(OCC#CC(C)(C)C)cn2)ccc1F
InChIInChI=1S/C20H22FN3O2.C4H9FN2S.C4H10/c1-5-14-11-15(7-8-16(14)21)24-19(25)17-12-23-18(13-22-17)26-10-6-9-20(2,3)4;1-7-4(6)3(8)2-5;1-4(2)3/h7-8,11-13H,5,10H2,1-4H3,(H,24,25);3,8H,2H2,1H3,(H2,6,7);4H,1-3H3
InChIKeyQBUWHNGGFCJUDI-UHFFFAOYSA-N
XLogP5.76
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-4,4,4-trifluoro-1-[2-fluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-3-hydroxy-2-methylbutan-2-yl] N'-methylcarbamimidothioate
CID 130434903
N-[3-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 88931010
[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate
CID 126693373
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide
CID 70235180
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-ethoxyethoxy)pyrazine-2-carboxamide
CID 70235085
[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate
CID 126488043
N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 123794138
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(propan-2-yloxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488083
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide
CID 70233657
N-(3-chloro-4-fluorophenyl)-5-(2-methylpropylamino)pyrazine-2-carboxamide
CID 109273040
N-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 56969155
[(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate
CID 126488830

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane?
The IUPAC name of 5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane (CID 144786084) is 5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane.
What is the SMILES notation for 5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane?
The canonical SMILES for 5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane is C/N=C(\N)C(S)CF.CC(C)C.CCc1cc(NC(=O)c2cnc(OCC#CC(C)(C)C)cn2)ccc1F.
What is the InChIKey of 5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane?
The InChIKey is QBUWHNGGFCJUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2.C4H9FN2S.C4H10/c1-5-14-11-15(7-8-16(14)21)24-19(25)17-12-23-18(13-22-17)26-10-6-9-20(2,3)4;1-7-4(6)3(8)2-5;1-4(2)3/h7-8,11-13H,5,10H2,1-4H3,(H,24,25);3,8H,2H2,1H3,(H2,6,7);4H,1-3H3.
What are the key properties of 5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane?
5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane has a molecular weight of 549.73 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane is sourced from PubChem (CID 144786084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).