N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide

C23H26FN7O3S — CID 91810398

IUPACN-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C[S@@]4(=O)=NCCCCN4C(N)=N3)c2)cn1
InChIInChI=1S/C23H26FN7O3S/c1-3-4-11-34-20-14-26-19(13-27-20)21(32)29-16-7-8-18(24)17(12-16)23(2)15-35(33)28-9-5-6-10-31(35)22(25)30-23/h7-8,12-14H,5-6,9-11,15H2,1-2H3,(H2,25,30)(H,29,32)/t23-,35+/m0/s1
InChIKeyQGBHKZZINIDUSU-IYLMVCPTSA-N
MW499.57 g/mol
LogP2.29
Rot. Bonds5

About N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide

N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide (PubChem CID 91810398) has the molecular formula C23H26FN7O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
PubChem CID91810398
Molecular FormulaC23H26FN7O3S
Molecular Weight499.57 g/mol
Exact Mass499.18
IUPAC NameN-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C[S@@]4(=O)=NCCCCN4C(N)=N3)c2)cn1
InChIInChI=1S/C23H26FN7O3S/c1-3-4-11-34-20-14-26-19(13-27-20)21(32)29-16-7-8-18(24)17(12-16)23(2)15-35(33)28-9-5-6-10-31(35)22(25)30-23/h7-8,12-14H,5-6,9-11,15H2,1-2H3,(H2,25,30)(H,29,32)/t23-,35+/m0/s1
InChIKeyQGBHKZZINIDUSU-IYLMVCPTSA-N
XLogP2.29
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide (CID 91810398) is N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide is CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C[S@@]4(=O)=NCCCCN4C(N)=N3)c2)cn1.
What is the InChIKey of N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The InChIKey is QGBHKZZINIDUSU-IYLMVCPTSA-N. The full InChI is InChI=1S/C23H26FN7O3S/c1-3-4-11-34-20-14-26-19(13-27-20)21(32)29-16-7-8-18(24)17(12-16)23(2)15-35(33)28-9-5-6-10-31(35)22(25)30-23/h7-8,12-14H,5-6,9-11,15H2,1-2H3,(H2,25,30)(H,29,32)/t23-,35+/m0/s1.
What are the key properties of N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 91810398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).