5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

C25H23F2N7O2 — CID 175596547

IUPAC5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5cccn54)c3F)C[C@H]2CC#N)c(F)n1
InChIInChI=1S/C25H23F2N7O2/c1-29-24(35)17-5-7-19(23(27)30-17)33-12-11-32(14-16(33)8-9-28)13-15-4-6-18-22(21(15)26)31-25(36)20-3-2-10-34(18)20/h2-7,10,16H,8,11-14H2,1H3,(H,29,35)(H,31,36)/t16-/m1/s1
InChIKeyQMFSEEPPYLJFPV-MRXNPFEDSA-N
MW491.50 g/mol
LogP2.42
Rot. Bonds5

About 5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 175596547) has the molecular formula C25H23F2N7O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
PubChem CID175596547
Molecular FormulaC25H23F2N7O2
Molecular Weight491.50 g/mol
Exact Mass491.19
IUPAC Name5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5cccn54)c3F)C[C@H]2CC#N)c(F)n1
InChIInChI=1S/C25H23F2N7O2/c1-29-24(35)17-5-7-19(23(27)30-17)33-12-11-32(14-16(33)8-9-28)13-15-4-6-18-22(21(15)26)31-25(36)20-3-2-10-34(18)20/h2-7,10,16H,8,11-14H2,1H3,(H,29,35)(H,31,36)/t16-/m1/s1
InChIKeyQMFSEEPPYLJFPV-MRXNPFEDSA-N
XLogP2.42
TPSA109.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (CID 175596547) is 5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5cccn54)c3F)C[C@H]2CC#N)c(F)n1.
What is the InChIKey of 5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The InChIKey is QMFSEEPPYLJFPV-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23F2N7O2/c1-29-24(35)17-5-7-19(23(27)30-17)33-12-11-32(14-16(33)8-9-28)13-15-4-6-18-22(21(15)26)31-25(36)20-3-2-10-34(18)20/h2-7,10,16H,8,11-14H2,1H3,(H,29,35)(H,31,36)/t16-/m1/s1.
What are the key properties of 5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(cyanomethyl)-4-[(6-fluoro-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 175596547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).