(6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

C26H22F3N5O3 — CID 68948033

IUPAC(6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESO=C(NCc1ccccc1F)[C@@H]1CCc2cnc(NCC(F)(F)c3ccc4ccccc4[n+]3[O-])c(=O)n21
InChIInChI=1S/C26H22F3N5O3/c27-19-7-3-1-6-17(19)13-31-24(35)21-11-10-18-14-30-23(25(36)33(18)21)32-15-26(28,29)22-12-9-16-5-2-4-8-20(16)34(22)37/h1-9,12,14,21H,10-11,13,15H2,(H,30,32)(H,31,35)/t21-/m0/s1
InChIKeyKKPMKTMDJMEAQE-NRFANRHFSA-N
MW509.49 g/mol
LogP3.18
Rot. Bonds7

About (6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

(6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 68948033) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is (6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID68948033
Molecular FormulaC26H22F3N5O3
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC Name(6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESO=C(NCc1ccccc1F)[C@@H]1CCc2cnc(NCC(F)(F)c3ccc4ccccc4[n+]3[O-])c(=O)n21
InChIInChI=1S/C26H22F3N5O3/c27-19-7-3-1-6-17(19)13-31-24(35)21-11-10-18-14-30-23(25(36)33(18)21)32-15-26(28,29)22-12-9-16-5-2-4-8-20(16)34(22)37/h1-9,12,14,21H,10-11,13,15H2,(H,30,32)(H,31,35)/t21-/m0/s1
InChIKeyKKPMKTMDJMEAQE-NRFANRHFSA-N
XLogP3.18
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of (6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 68948033) is (6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for (6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is O=C(NCc1ccccc1F)[C@@H]1CCc2cnc(NCC(F)(F)c3ccc4ccccc4[n+]3[O-])c(=O)n21.
What is the InChIKey of (6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is KKPMKTMDJMEAQE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c27-19-7-3-1-6-17(19)13-31-24(35)21-11-10-18-14-30-23(25(36)33(18)21)32-15-26(28,29)22-12-9-16-5-2-4-8-20(16)34(22)37/h1-9,12,14,21H,10-11,13,15H2,(H,30,32)(H,31,35)/t21-/m0/s1.
What are the key properties of (6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
(6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[[2,2-difluoro-2-(1-oxidoquinolin-1-ium-2-yl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 68948033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).