N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide

C29H34FN5O4 — CID 45209716

IUPACN-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCOc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)c3cc(C)nn3C)cc2c(OC)c1OC
InChIInChI=1S/C29H34FN5O4/c1-18-14-24(34(4)32-18)29(36)35(13-12-19-8-10-21(30)11-9-19)17-20-15-22-23(31-28(20)33(2)3)16-25(37-5)27(39-7)26(22)38-6/h8-11,14-16H,12-13,17H2,1-7H3
InChIKeyQTXUHVKZJGIVSN-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.39
Rot. Bonds10

About N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide

N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 45209716) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID45209716
Molecular FormulaC29H34FN5O4
Molecular Weight535.62 g/mol
Exact Mass535.26
IUPAC NameN-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCOc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)c3cc(C)nn3C)cc2c(OC)c1OC
InChIInChI=1S/C29H34FN5O4/c1-18-14-24(34(4)32-18)29(36)35(13-12-19-8-10-21(30)11-9-19)17-20-15-22-23(31-28(20)33(2)3)16-25(37-5)27(39-7)26(22)38-6/h8-11,14-16H,12-13,17H2,1-7H3
InChIKeyQTXUHVKZJGIVSN-UHFFFAOYSA-N
XLogP4.39
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide (CID 45209716) is N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide is COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)c3cc(C)nn3C)cc2c(OC)c1OC.
What is the InChIKey of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is QTXUHVKZJGIVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-18-14-24(34(4)32-18)29(36)35(13-12-19-8-10-21(30)11-9-19)17-20-15-22-23(31-28(20)33(2)3)16-25(37-5)27(39-7)26(22)38-6/h8-11,14-16H,12-13,17H2,1-7H3.
What are the key properties of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 45209716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).