[2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C36H41FN6O5S — CID 144993849

IUPAC[2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESCC(C)N1CCn2c(CNC(=O)CCCCCCC(=O)c3cn(SF)c4ncc(C5CC5)nc34)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C36H41FN6O5S/c1-23(2)41-16-17-42-26(18-30(45)34(33(42)36(41)47)48-22-24-10-6-5-7-11-24)19-38-31(46)13-9-4-3-8-12-29(44)27-21-43(49-37)35-32(27)40-28(20-39-35)25-14-15-25/h5-7,10-11,18,20-21,23,25H,3-4,8-9,12-17,19,22H2,1-2H3,(H,38,46)
InChIKeyFHTNFZXFQZCNIY-UHFFFAOYSA-N
MW688.83 g/mol
LogP6.13
Rot. Bonds16

About [2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 144993849) has the molecular formula C36H41FN6O5S and a molecular weight of 688.83 g/mol. Its IUPAC name is [2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
PubChem CID144993849
Molecular FormulaC36H41FN6O5S
Molecular Weight688.83 g/mol
Exact Mass688.28
IUPAC Name[2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESCC(C)N1CCn2c(CNC(=O)CCCCCCC(=O)c3cn(SF)c4ncc(C5CC5)nc34)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C36H41FN6O5S/c1-23(2)41-16-17-42-26(18-30(45)34(33(42)36(41)47)48-22-24-10-6-5-7-11-24)19-38-31(46)13-9-4-3-8-12-29(44)27-21-43(49-37)35-32(27)40-28(20-39-35)25-14-15-25/h5-7,10-11,18,20-21,23,25H,3-4,8-9,12-17,19,22H2,1-2H3,(H,38,46)
InChIKeyFHTNFZXFQZCNIY-UHFFFAOYSA-N
XLogP6.13
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite with MolForge

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Related Compounds

methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26224912
3-cyclopropyl-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide
CID 132171596
[2-Cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 144993794
Ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate
CID 164568070
N-[[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-fluorophenyl]methyl]-2-cyclopentyl-3-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-4-carboxamide
CID 173814571
[2-Cyclopropyl-7-[[4-(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)-2-oxobutyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 144993771
[2-Cyclopropyl-7-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 144993833
Ethyl 2-[(4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carbonyl)amino]benzoate
CID 46286527
N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide
CID 12018534
1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide
CID 67266622
2-cyclopropyl-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid [(R)-1-(4-hydroxy-4-phenyl-piperidine-1-carbonyl)-2,2-dimethyl-propyl]-amide
CID 67386679
ethyl (2S)-3-[4-[2-(cyclopropylmethyl)-6-(phenylmethoxycarbonylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate
CID 87720002

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The IUPAC name of [2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 144993849) is [2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.
What is the SMILES notation for [2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The canonical SMILES for [2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is CC(C)N1CCn2c(CNC(=O)CCCCCCC(=O)c3cn(SF)c4ncc(C5CC5)nc34)cc(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of [2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The InChIKey is FHTNFZXFQZCNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O5S/c1-23(2)41-16-17-42-26(18-30(45)34(33(42)36(41)47)48-22-24-10-6-5-7-11-24)19-38-31(46)13-9-4-3-8-12-29(44)27-21-43(49-37)35-32(27)40-28(20-39-35)25-14-15-25/h5-7,10-11,18,20-21,23,25H,3-4,8-9,12-17,19,22H2,1-2H3,(H,38,46).
What are the key properties of [2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
[2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 688.83 g/mol, XLogP of 6.13, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-7-[8-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-8-oxooctanoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 144993849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).