8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C29H23F4N7O — CID 146529490

About 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 146529490) has the molecular formula C29H23F4N7O and a molecular weight of 561.54 g/mol. Its IUPAC name is 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

• Compound Name: 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• PubChem CID: 146529490
• Molecular Formula: C29H23F4N7O
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.19
• IUPAC Name: 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• SMILES: C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C29H23F4N7O/c1-17-16-39(27-22(14-35)28(41)38(2)24-10-8-21(13-34)37-25(24)27)11-12-40(17)26(18-3-6-20(30)7-4-18)23-9-5-19(15-36-23)29(31,32)33/h3-10,15,17,26H,11-12,16H2,1-2H3/t17-,26?/m1/s1
• InChIKey: SPOHDWMCWOPISP-SIHBAMTISA-N
• XLogP: 4.53
• TPSA: 101.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The IUPAC name of 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 146529490) is 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

What is the SMILES notation for 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The canonical SMILES for 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1.

What is the InChIKey of 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The InChIKey is SPOHDWMCWOPISP-SIHBAMTISA-N. The full InChI is InChI=1S/C29H23F4N7O/c1-17-16-39(27-22(14-35)28(41)38(2)24-10-8-21(13-34)37-25(24)27)11-12-40(17)26(18-3-6-20(30)7-4-18)23-9-5-19(15-36-23)29(31,32)33/h3-10,15,17,26H,11-12,16H2,1-2H3/t17-,26?/m1/s1.

What are the key properties of 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 561.54 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 146529490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).