5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

About 5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 167179078) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name	5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID	167179078
Molecular Formula	C26H24FN7O2
Molecular Weight	485.52 g/mol
Exact Mass	485.20
IUPAC Name	5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILES	CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)c3cc(F)ccc34)[C@@H](CC#N)C2)cn1
InChI	InChI=1S/C26H24FN7O2/c1-29-26(36)22-5-3-18(13-30-22)34-9-8-33(19(15-34)6-7-28)14-16-10-23-24(31-12-16)20-4-2-17(27)11-21(20)25(35)32-23/h2-5,10-13,19H,6,8-9,14-15H2,1H3,(H,29,36)(H,32,35)/t19-/m0/s1
InChIKey	SWUSTZXQPATKJS-IBGZPJMESA-N
XLogP	2.57
TPSA	118.01 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 167179078) is 5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)c3cc(F)ccc34)[C@@H](CC#N)C2)cn1.

What is the InChIKey of 5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is SWUSTZXQPATKJS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-29-26(36)22-5-3-18(13-30-22)34-9-8-33(19(15-34)6-7-28)14-16-10-23-24(31-12-16)20-4-2-17(27)11-21(20)25(35)32-23/h2-5,10-13,19H,6,8-9,14-15H2,1H3,(H,29,36)(H,32,35)/t19-/m0/s1.

What are the key properties of 5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-(cyanomethyl)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 167179078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).