2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride

C37H37Cl2F3N6O4 — CID 157136307

IUPAC2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride
SMILESCN(C)C(=O)c1cc(Cl)nc2ccccc12.CN(C)C(=O)c1cc(N[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)nc2ccccc12.Cl
InChIInChI=1S/C25H25F3N4O3.C12H11ClN2O.ClH/c1-31(2)24(34)20-14-22(30-21-6-4-3-5-19(20)21)29-17-11-12-32(15-17)23(33)13-16-7-9-18(10-8-16)35-25(26,27)28;1-15(2)12(16)9-7-11(13)14-10-6-4-3-5-8(9)10;/h3-10,14,17H,11-13,15H2,1-2H3,(H,29,30);3-7H,1-2H3;1H/t17-;;/m0../s1
InChIKeyGZIYXDPMODYOEA-RMRYJAPISA-N
MW757.64 g/mol
LogP7.10
Rot. Bonds7

About 2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride

2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride (PubChem CID 157136307) has the molecular formula C37H37Cl2F3N6O4 and a molecular weight of 757.64 g/mol. Its IUPAC name is 2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride
PubChem CID157136307
Molecular FormulaC37H37Cl2F3N6O4
Molecular Weight757.64 g/mol
Exact Mass756.22
IUPAC Name2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride
SMILESCN(C)C(=O)c1cc(Cl)nc2ccccc12.CN(C)C(=O)c1cc(N[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)nc2ccccc12.Cl
InChIInChI=1S/C25H25F3N4O3.C12H11ClN2O.ClH/c1-31(2)24(34)20-14-22(30-21-6-4-3-5-19(20)21)29-17-11-12-32(15-17)23(33)13-16-7-9-18(10-8-16)35-25(26,27)28;1-15(2)12(16)9-7-11(13)14-10-6-4-3-5-8(9)10;/h3-10,14,17H,11-13,15H2,1-2H3,(H,29,30);3-7H,1-2H3;1H/t17-;;/m0../s1
InChIKeyGZIYXDPMODYOEA-RMRYJAPISA-N
XLogP7.10
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.64
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride with MolForge

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Related Compounds

N-{3-[cyclohexyl(methyl)amino]propyl}-2-[(4-methoxyphenyl)amino]quinoline-4-carboxamide
CID 15990784
N-[(4-Methoxyphenyl)methyl]-2-[(2-methylphenyl)amino]quinoline-4-carboxamide
CID 15990850
N-{3-[benzyl(methyl)amino]propyl}-2-[(4-methoxyphenyl)amino]quinoline-4-carboxamide
CID 16034274
2-[(4-methoxyphenyl)amino]-N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}quinoline-4-carboxamide
CID 16034361
US20230348426, Example 180
CID 169319079
US20230348426, Example 333
CID 169319176
US20230348426, Example 558
CID 169319256
US20230348426, Example 233
CID 169319259
US20230348426, Example 111
CID 169319436
2-[(4-methoxyphenyl)amino]-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 3242100
N-{3-[benzyl(butyl)amino]propyl}-2-[(4-methoxyphenyl)amino]quinoline-4-carboxamide
CID 15990786
N-[(2-Chlorophenyl)methyl]-2-[(4-ethoxyphenyl)amino]quinoline-4-carboxamide
CID 15990845

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride?
The IUPAC name of 2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride (CID 157136307) is 2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride?
The canonical SMILES for 2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride is CN(C)C(=O)c1cc(Cl)nc2ccccc12.CN(C)C(=O)c1cc(N[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)nc2ccccc12.Cl.
What is the InChIKey of 2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride?
The InChIKey is GZIYXDPMODYOEA-RMRYJAPISA-N. The full InChI is InChI=1S/C25H25F3N4O3.C12H11ClN2O.ClH/c1-31(2)24(34)20-14-22(30-21-6-4-3-5-19(20)21)29-17-11-12-32(15-17)23(33)13-16-7-9-18(10-8-16)35-25(26,27)28;1-15(2)12(16)9-7-11(13)14-10-6-4-3-5-8(9)10;/h3-10,14,17H,11-13,15H2,1-2H3,(H,29,30);3-7H,1-2H3;1H/t17-;;/m0../s1.
What are the key properties of 2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride?
2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride has a molecular weight of 757.64 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethylquinoline-4-carboxamide;N,N-dimethyl-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 157136307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).