5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

C22H23F3N6O2 — CID 164614247

IUPAC5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4[nH]c(=O)c(CC(F)F)cc4cn3)CC2)c(F)n1
InChIInChI=1S/C22H23F3N6O2/c1-26-22(33)16-2-3-18(20(25)28-16)31-6-4-30(5-7-31)12-15-10-17-14(11-27-15)8-13(9-19(23)24)21(32)29-17/h2-3,8,10-11,19H,4-7,9,12H2,1H3,(H,26,33)(H,29,32)
InChIKeyLYUAUKKDLUGQTE-UHFFFAOYSA-N
MW460.46 g/mol
LogP1.95
Rot. Bonds6

About 5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 164614247) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
PubChem CID164614247
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4[nH]c(=O)c(CC(F)F)cc4cn3)CC2)c(F)n1
InChIInChI=1S/C22H23F3N6O2/c1-26-22(33)16-2-3-18(20(25)28-16)31-6-4-30(5-7-31)12-15-10-17-14(11-27-15)8-13(9-19(23)24)21(32)29-17/h2-3,8,10-11,19H,4-7,9,12H2,1H3,(H,26,33)(H,29,32)
InChIKeyLYUAUKKDLUGQTE-UHFFFAOYSA-N
XLogP1.95
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (CID 164614247) is 5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3cc4[nH]c(=O)c(CC(F)F)cc4cn3)CC2)c(F)n1.
What is the InChIKey of 5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The InChIKey is LYUAUKKDLUGQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-26-22(33)16-2-3-18(20(25)28-16)31-6-4-30(5-7-31)12-15-10-17-14(11-27-15)8-13(9-19(23)24)21(32)29-17/h2-3,8,10-11,19H,4-7,9,12H2,1H3,(H,26,33)(H,29,32).
What are the key properties of 5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 164614247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).