2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide

C34H23ClF6N8O — CID 160979449

IUPAC2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1.FC(F)(F)c1ccn(-c2cc(Cl)nc3ccccc23)n1
InChIInChI=1S/C21H16F3N5O.C13H7ClF3N3/c1-25-20(30)13-6-8-14(9-7-13)26-19-12-17(15-4-2-3-5-16(15)27-19)29-11-10-18(28-29)21(22,23)24;14-12-7-10(8-3-1-2-4-9(8)18-12)20-6-5-11(19-20)13(15,16)17/h2-12H,1H3,(H,25,30)(H,26,27);1-7H
InChIKeySZHXUYPMRYGGTE-UHFFFAOYSA-N
MW709.05 g/mol
LogP8.64
Rot. Bonds5

About 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide

2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide (PubChem CID 160979449) has the molecular formula C34H23ClF6N8O and a molecular weight of 709.05 g/mol. Its IUPAC name is 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide
PubChem CID160979449
Molecular FormulaC34H23ClF6N8O
Molecular Weight709.05 g/mol
Exact Mass708.16
IUPAC Name2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1.FC(F)(F)c1ccn(-c2cc(Cl)nc3ccccc23)n1
InChIInChI=1S/C21H16F3N5O.C13H7ClF3N3/c1-25-20(30)13-6-8-14(9-7-13)26-19-12-17(15-4-2-3-5-16(15)27-19)29-11-10-18(28-29)21(22,23)24;14-12-7-10(8-3-1-2-4-9(8)18-12)20-6-5-11(19-20)13(15,16)17/h2-12H,1H3,(H,25,30)(H,26,27);1-7H
InChIKeySZHXUYPMRYGGTE-UHFFFAOYSA-N
XLogP8.64
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.05
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5H-1-benzazepin-5-ylidene acetamide, 1h
CID 44520858
[3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 68291184
N-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
CID 135126274
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
CID 71247559
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide
CID 71250341
(2-Chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098973
US10301284, Example 15
CID 134177981
US10301284, Example 22
CID 134178489
US10301284, Example 91
CID 134178601
US10301284, Example 93
CID 134178792
N-(5-chloro-6-(4-methyl-1H-1,2,3-triazol-1-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609743
N-(5-chloro-6-(5-((dimethylamino)methyl)-1H-1,2,3-triazol-1-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609778

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide?
The IUPAC name of 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide (CID 160979449) is 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide.
What is the SMILES notation for 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide?
The canonical SMILES for 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1.FC(F)(F)c1ccn(-c2cc(Cl)nc3ccccc23)n1.
What is the InChIKey of 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide?
The InChIKey is SZHXUYPMRYGGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O.C13H7ClF3N3/c1-25-20(30)13-6-8-14(9-7-13)26-19-12-17(15-4-2-3-5-16(15)27-19)29-11-10-18(28-29)21(22,23)24;14-12-7-10(8-3-1-2-4-9(8)18-12)20-6-5-11(19-20)13(15,16)17/h2-12H,1H3,(H,25,30)(H,26,27);1-7H.
What are the key properties of 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide?
2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide has a molecular weight of 709.05 g/mol, XLogP of 8.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide is sourced from PubChem (CID 160979449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).