5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide

C25H29F2N7O2 — CID 178131753

IUPAC5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide
SMILESCCc1nc2c(F)cc(CN3CCN(c4ccc(C(=O)NN5CCCC5)nc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C25H29F2N7O2/c1-2-18-24(35)30-20-14-16(13-17(26)22(20)28-18)15-32-9-11-33(12-10-32)21-6-5-19(29-23(21)27)25(36)31-34-7-3-4-8-34/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,30,35)(H,31,36)
InChIKeyKZLJXYOCKMLAIX-UHFFFAOYSA-N
MW497.55 g/mol
LogP2.22
Rot. Bonds6

About 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide

5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide (PubChem CID 178131753) has the molecular formula C25H29F2N7O2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide
PubChem CID178131753
Molecular FormulaC25H29F2N7O2
Molecular Weight497.55 g/mol
Exact Mass497.24
IUPAC Name5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide
SMILESCCc1nc2c(F)cc(CN3CCN(c4ccc(C(=O)NN5CCCC5)nc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C25H29F2N7O2/c1-2-18-24(35)30-20-14-16(13-17(26)22(20)28-18)15-32-9-11-33(12-10-32)21-6-5-19(29-23(21)27)25(36)31-34-7-3-4-8-34/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,30,35)(H,31,36)
InChIKeyKZLJXYOCKMLAIX-UHFFFAOYSA-N
XLogP2.22
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.22
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-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide (CID 178131753) is 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide is CCc1nc2c(F)cc(CN3CCN(c4ccc(C(=O)NN5CCCC5)nc4F)CC3)cc2[nH]c1=O.
What is the InChIKey of 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide?
The InChIKey is KZLJXYOCKMLAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O2/c1-2-18-24(35)30-20-14-16(13-17(26)22(20)28-18)15-32-9-11-33(12-10-32)21-6-5-19(29-23(21)27)25(36)31-34-7-3-4-8-34/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,30,35)(H,31,36).
What are the key properties of 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide?
5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 178131753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).