N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid

C46H42Cl2F6N12O3 — CID 158735559

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESCc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C23H20ClF3N6O.C15H9ClF3N3O2.C8H13N3/c1-12-5-20(28)31-13(2)17(12)9-30-22(34)21-18(23(25,26)27)11-33(32-21)10-14-3-4-19-15(6-14)7-16(24)8-29-19;16-10-4-9-3-8(1-2-12(9)20-5-10)6-22-7-11(15(17,18)19)13(21-22)14(23)24;1-5-3-8(10)11-6(2)7(5)4-9/h3-8,11H,9-10H2,1-2H3,(H2,28,31)(H,30,34);1-5,7H,6H2,(H,23,24);3H,4,9H2,1-2H3,(H2,10,11)
InChIKeyILQCIUXSMIQPLW-UHFFFAOYSA-N
MW995.82 g/mol
LogP9.27
Rot. Bonds9

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid (PubChem CID 158735559) has the molecular formula C46H42Cl2F6N12O3 and a molecular weight of 995.82 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
PubChem CID158735559
Molecular FormulaC46H42Cl2F6N12O3
Molecular Weight995.82 g/mol
Exact Mass994.28
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESCc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C23H20ClF3N6O.C15H9ClF3N3O2.C8H13N3/c1-12-5-20(28)31-13(2)17(12)9-30-22(34)21-18(23(25,26)27)11-33(32-21)10-14-3-4-19-15(6-14)7-16(24)8-29-19;16-10-4-9-3-8(1-2-12(9)20-5-10)6-22-7-11(15(17,18)19)13(21-22)14(23)24;1-5-3-8(10)11-6(2)7(5)4-9/h3-8,11H,9-10H2,1-2H3,(H2,28,31)(H,30,34);1-5,7H,6H2,(H,23,24);3H,4,9H2,1-2H3,(H2,10,11)
InChIKeyILQCIUXSMIQPLW-UHFFFAOYSA-N
XLogP9.27
TPSA231.66 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.82
LogP ≤ 59.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid with MolForge

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Related Compounds

US10301284, Example 22
CID 134178489
US10301284, Example 116
CID 134178640
US10301284, Example 92
CID 134177821
2-[3-Chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid
CID 134609824
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide
CID 139330416
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxamide
CID 139332254
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane
CID 145440948
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;deuterio(fluoro)methane
CID 157447717
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate;methane
CID 158376004
5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane
CID 158440791
5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane
CID 159581838
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;methane
CID 159685404

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid (CID 158735559) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid is Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The InChIKey is ILQCIUXSMIQPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O.C15H9ClF3N3O2.C8H13N3/c1-12-5-20(28)31-13(2)17(12)9-30-22(34)21-18(23(25,26)27)11-33(32-21)10-14-3-4-19-15(6-14)7-16(24)8-29-19;16-10-4-9-3-8(1-2-12(9)20-5-10)6-22-7-11(15(17,18)19)13(21-22)14(23)24;1-5-3-8(10)11-6(2)7(5)4-9/h3-8,11H,9-10H2,1-2H3,(H2,28,31)(H,30,34);1-5,7H,6H2,(H,23,24);3H,4,9H2,1-2H3,(H2,10,11).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid has a molecular weight of 995.82 g/mol, XLogP of 9.27, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 158735559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).