3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine

C29H31F2N5O — CID 165124039

About 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine

3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine (PubChem CID 165124039) has the molecular formula C29H31F2N5O and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine.

Molecular Properties

• Compound Name: 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine
• PubChem CID: 165124039
• Molecular Formula: C29H31F2N5O
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine
• SMILES: C[C@@H]1CNCCN1c1cc(OC[C@@H]2CCCN2C)nc2nc(-c3cccc4cccc(F)c34)c(F)cc12
• InChI: InChI=1S/C29H31F2N5O/c1-18-16-32-11-13-36(18)25-15-26(37-17-20-8-5-12-35(20)2)33-29-22(25)14-24(31)28(34-29)21-9-3-6-19-7-4-10-23(30)27(19)21/h3-4,6-7,9-10,14-15,18,20,32H,5,8,11-13,16-17H2,1-2H3/t18-,20+/m1/s1
• InChIKey: LYCBTSSXGIYFFR-QUCCMNQESA-N
• XLogP: 5.00
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine?

The IUPAC name of 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine (CID 165124039) is 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine.

What is the SMILES notation for 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine?

The canonical SMILES for 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine is C[C@@H]1CNCCN1c1cc(OC[C@@H]2CCCN2C)nc2nc(-c3cccc4cccc(F)c34)c(F)cc12.

What is the InChIKey of 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine?

The InChIKey is LYCBTSSXGIYFFR-QUCCMNQESA-N. The full InChI is InChI=1S/C29H31F2N5O/c1-18-16-32-11-13-36(18)25-15-26(37-17-20-8-5-12-35(20)2)33-29-22(25)14-24(31)28(34-29)21-9-3-6-19-7-4-10-23(30)27(19)21/h3-4,6-7,9-10,14-15,18,20,32H,5,8,11-13,16-17H2,1-2H3/t18-,20+/m1/s1.

What are the key properties of 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine?

3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine has a molecular weight of 503.60 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-(8-fluoronaphthalen-1-yl)-5-[(2R)-2-methylpiperazin-1-yl]-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine is sourced from PubChem (CID 165124039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).