1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

C35H31F3N6O — CID 90959457

About 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 90959457) has the molecular formula C35H31F3N6O and a molecular weight of 608.67 g/mol. Its IUPAC name is 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 90959457
• Molecular Formula: C35H31F3N6O
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.25
• IUPAC Name: 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
• SMILES: CN1CCC(NCc2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C35H31F3N6O/c1-43-14-12-27(13-15-43)39-18-22-2-4-23(5-3-22)29-9-8-28(17-31(29)35(36,37)38)44-33(45)11-7-25-19-40-32-10-6-24(16-30(32)34(25)44)26-20-41-42-21-26/h2-11,16-17,19-21,27,39H,12-15,18H2,1H3,(H,41,42)
• InChIKey: PYGOOFZSHSCJQW-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 90959457) is 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is CN1CCC(NCc2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1.

What is the InChIKey of 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

The InChIKey is PYGOOFZSHSCJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O/c1-43-14-12-27(13-15-43)39-18-22-2-4-23(5-3-22)29-9-8-28(17-31(29)35(36,37)38)44-33(45)11-7-25-19-40-32-10-6-24(16-30(32)34(25)44)26-20-41-42-21-26/h2-11,16-17,19-21,27,39H,12-15,18H2,1H3,(H,41,42).

What are the key properties of 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 608.67 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 90959457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).