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

C34H34F3N7O2 — CID 58524942

IUPACN-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCN1CCC(NC(=O)C2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C34H34F3N7O2/c1-42-12-10-25(11-13-42)41-33(46)21-8-14-43(15-9-21)30-6-4-26(17-28(30)34(35,36)37)44-31(45)7-3-23-18-38-29-5-2-22(16-27(29)32(23)44)24-19-39-40-20-24/h2-7,16-21,25H,8-15H2,1H3,(H,39,40)(H,41,46)
InChIKeyZVPQQRZBIPNESF-UHFFFAOYSA-N
MW629.69 g/mol
LogP5.37
Rot. Bonds5

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

N-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 58524942) has the molecular formula C34H34F3N7O2 and a molecular weight of 629.69 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID58524942
Molecular FormulaC34H34F3N7O2
Molecular Weight629.69 g/mol
Exact Mass629.27
IUPAC NameN-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCN1CCC(NC(=O)C2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C34H34F3N7O2/c1-42-12-10-25(11-13-42)41-33(46)21-8-14-43(15-9-21)30-6-4-26(17-28(30)34(35,36)37)44-31(45)7-3-23-18-38-29-5-2-22(16-27(29)32(23)44)24-19-39-40-20-24/h2-7,16-21,25H,8-15H2,1H3,(H,39,40)(H,41,46)
InChIKeyZVPQQRZBIPNESF-UHFFFAOYSA-N
XLogP5.37
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 58524942) is N-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide is CN1CCC(NC(=O)C2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is ZVPQQRZBIPNESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O2/c1-42-12-10-25(11-13-42)41-33(46)21-8-14-43(15-9-21)30-6-4-26(17-28(30)34(35,36)37)44-31(45)7-3-23-18-38-29-5-2-22(16-27(29)32(23)44)24-19-39-40-20-24/h2-7,16-21,25H,8-15H2,1H3,(H,39,40)(H,41,46).
What are the key properties of N-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 629.69 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 58524942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).