N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide

C35H29F3N6O2 — CID 56666496

IUPACN-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C35H29F3N6O2/c1-43-14-12-26(13-15-43)42-34(46)22-4-2-21(3-5-22)28-9-8-27(17-30(28)35(36,37)38)44-32(45)11-7-24-18-39-31-10-6-23(16-29(31)33(24)44)25-19-40-41-20-25/h2-11,16-20,26H,12-15H2,1H3,(H,40,41)(H,42,46)
InChIKeyWURCQFRYGOBDOE-UHFFFAOYSA-N
MW622.65 g/mol
LogP6.44
Rot. Bonds5

About N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide

N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 56666496) has the molecular formula C35H29F3N6O2 and a molecular weight of 622.65 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
PubChem CID56666496
Molecular FormulaC35H29F3N6O2
Molecular Weight622.65 g/mol
Exact Mass622.23
IUPAC NameN-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C35H29F3N6O2/c1-43-14-12-26(13-15-43)42-34(46)22-4-2-21(3-5-22)28-9-8-27(17-30(28)35(36,37)38)44-32(45)11-7-24-18-39-31-10-6-23(16-29(31)33(24)44)25-19-40-41-20-25/h2-11,16-20,26H,12-15H2,1H3,(H,40,41)(H,42,46)
InChIKeyWURCQFRYGOBDOE-UHFFFAOYSA-N
XLogP6.44
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide (CID 56666496) is N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide is CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WURCQFRYGOBDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O2/c1-43-14-12-26(13-15-43)42-34(46)22-4-2-21(3-5-22)28-9-8-27(17-30(28)35(36,37)38)44-32(45)11-7-24-18-39-31-10-6-23(16-29(31)33(24)44)25-19-40-41-20-25/h2-11,16-20,26H,12-15H2,1H3,(H,40,41)(H,42,46).
What are the key properties of N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide?
N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 622.65 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 56666496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).