N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide

C25H24F2N6O3S — CID 145015796

IUPACN-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)S[C@@]45C(=O)N(C(C)(C)CF)C4[C@@H]35)c2)cn1
InChIInChI=1S/C25H24F2N6O3S/c1-5-8-36-17-11-29-16(10-30-17)20(34)31-13-6-7-15(27)14(9-13)24(4)18-19-25(18,37-22(28)32-24)21(35)33(19)23(2,3)12-26/h1,6-7,9-11,18-19H,8,12H2,2-4H3,(H2,28,32)(H,31,34)/t18-,19?,24+,25+/m0/s1
InChIKeyUYBSPNUZBZAWCB-UMLNWGEJSA-N
MW526.57 g/mol
LogP2.48
Rot. Bonds7

About N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide

N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide (PubChem CID 145015796) has the molecular formula C25H24F2N6O3S and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
PubChem CID145015796
Molecular FormulaC25H24F2N6O3S
Molecular Weight526.57 g/mol
Exact Mass526.16
IUPAC NameN-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)S[C@@]45C(=O)N(C(C)(C)CF)C4[C@@H]35)c2)cn1
InChIInChI=1S/C25H24F2N6O3S/c1-5-8-36-17-11-29-16(10-30-17)20(34)31-13-6-7-15(27)14(9-13)24(4)18-19-25(18,37-22(28)32-24)21(35)33(19)23(2,3)12-26/h1,6-7,9-11,18-19H,8,12H2,2-4H3,(H2,28,32)(H,31,34)/t18-,19?,24+,25+/m0/s1
InChIKeyUYBSPNUZBZAWCB-UMLNWGEJSA-N
XLogP2.48
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118865930
N-[3-[(4S,5S,6S)-2-amino-4,5,6-trimethyl-6-(pyrrolidine-1-carbonyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488137
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130435309
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-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(2,2,2-trifluoroethoxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488065
N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118866286
N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130434952
(4S,5S,6S)-2-amino-4-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
CID 126488573
N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118866203
N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118866462
N-[3-[(4S,5S,6S)-2-amino-4,5,6-trimethyl-6-(pyrrolidine-1-carbonyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 126488625
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxypyrazine-2-carboxamide
CID 118866754

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide (CID 145015796) is N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide is C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)S[C@@]45C(=O)N(C(C)(C)CF)C4[C@@H]35)c2)cn1.
What is the InChIKey of N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The InChIKey is UYBSPNUZBZAWCB-UMLNWGEJSA-N. The full InChI is InChI=1S/C25H24F2N6O3S/c1-5-8-36-17-11-29-16(10-30-17)20(34)31-13-6-7-15(27)14(9-13)24(4)18-19-25(18,37-22(28)32-24)21(35)33(19)23(2,3)12-26/h1,6-7,9-11,18-19H,8,12H2,2-4H3,(H2,28,32)(H,31,34)/t18-,19?,24+,25+/m0/s1.
What are the key properties of N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 145015796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).