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

C47H45Cl2F7N12O3 — CID 157447717

IUPACN-[(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
SMILESCc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.[2H]CF
InChIInChI=1S/C23H20ClF3N6O.C15H9ClF3N3O2.C8H13N3.CH3F/c1-12-5-20(28)31-13(2)17(12)9-30-22(34)18-11-33(32-21(18)23(25,26)27)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(14(23)24)13(21-22)15(17,18)19;1-5-3-8(10)11-6(2)7(5)4-9;1-2/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);1H3/i;;;1D
InChIKeyBSKQTFMOGNVUBP-PBJKEDEQSA-N
MW1030.86 g/mol
LogP9.85
Rot. Bonds9

About 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

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 (PubChem CID 157447717) has the molecular formula C47H45Cl2F7N12O3 and a molecular weight of 1030.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID157447717
Molecular FormulaC47H45Cl2F7N12O3
Molecular Weight1030.86 g/mol
Exact Mass1029.31
IUPAC NameN-[(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
SMILESCc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.[2H]CF
InChIInChI=1S/C23H20ClF3N6O.C15H9ClF3N3O2.C8H13N3.CH3F/c1-12-5-20(28)31-13(2)17(12)9-30-22(34)18-11-33(32-21(18)23(25,26)27)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(14(23)24)13(21-22)15(17,18)19;1-5-3-8(10)11-6(2)7(5)4-9;1-2/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);1H3/i;;;1D
InChIKeyBSKQTFMOGNVUBP-PBJKEDEQSA-N
XLogP9.85
TPSA231.66 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.86
LogP ≤ 59.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

US10301284, Example 15
CID 134177981
US10301284, Example 91
CID 134178601
US10301284, Example 93
CID 134178792
2-(3-chloro-5-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)pyridin-2-yl)-2H-1,2,3-triazole-4-carboxylic acid
CID 134609878
US10301284, Example 92
CID 134177821
US10301284, Example 94
CID 134178108
US10301284, Example 85
CID 134178243
US10301284, Example 38
CID 134178248
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid
CID 87146771
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide
CID 134178759
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-(1-hydroxyethyl)pyrazole-4-carboxamide
CID 139329912

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.[2H]CF.
What is the InChIKey of 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?
The InChIKey is BSKQTFMOGNVUBP-PBJKEDEQSA-N. The full InChI is InChI=1S/C23H20ClF3N6O.C15H9ClF3N3O2.C8H13N3.CH3F/c1-12-5-20(28)31-13(2)17(12)9-30-22(34)18-11-33(32-21(18)23(25,26)27)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(14(23)24)13(21-22)15(17,18)19;1-5-3-8(10)11-6(2)7(5)4-9;1-2/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);1H3/i;;;1D.
What are the key properties of 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?
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 has a molecular weight of 1030.86 g/mol, XLogP of 9.85, 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]-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 is sourced from PubChem (CID 157447717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).