butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate

C20H22ClF2N3O3 — CID 177114902

IUPACbutyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCc2c(Cl)nc(NCc3cc(C)cc(F)c3F)c(=O)n21
InChIInChI=1S/C20H22ClF2N3O3/c1-3-4-7-29-20(28)15-6-5-14-17(21)25-18(19(27)26(14)15)24-10-12-8-11(2)9-13(22)16(12)23/h8-9,15H,3-7,10H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyGVDRSDHZMQGSQK-HNNXBMFYSA-N
MW425.86 g/mol
LogP3.93
Rot. Bonds7

About butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate

butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate (PubChem CID 177114902) has the molecular formula C20H22ClF2N3O3 and a molecular weight of 425.86 g/mol. Its IUPAC name is butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Namebutyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
PubChem CID177114902
Molecular FormulaC20H22ClF2N3O3
Molecular Weight425.86 g/mol
Exact Mass425.13
IUPAC Namebutyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCc2c(Cl)nc(NCc3cc(C)cc(F)c3F)c(=O)n21
InChIInChI=1S/C20H22ClF2N3O3/c1-3-4-7-29-20(28)15-6-5-14-17(21)25-18(19(27)26(14)15)24-10-12-8-11(2)9-13(22)16(12)23/h8-9,15H,3-7,10H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyGVDRSDHZMQGSQK-HNNXBMFYSA-N
XLogP3.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The IUPAC name of butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate (CID 177114902) is butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate.
What is the SMILES notation for butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The canonical SMILES for butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate is CCCCOC(=O)[C@@H]1CCc2c(Cl)nc(NCc3cc(C)cc(F)c3F)c(=O)n21.
What is the InChIKey of butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The InChIKey is GVDRSDHZMQGSQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O3/c1-3-4-7-29-20(28)15-6-5-14-17(21)25-18(19(27)26(14)15)24-10-12-8-11(2)9-13(22)16(12)23/h8-9,15H,3-7,10H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 425.86 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (6S)-1-chloro-3-[(2,3-difluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 177114902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).