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

C46H45Cl3F4N12O3 — CID 157137308

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
SMILESCc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F.Cl.O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C23H21ClF2N6O.C15H10ClF2N3O2.C8H13N3.ClH/c1-12-5-20(27)30-13(2)17(12)9-29-23(33)18-11-32(31-21(18)22(25)26)10-14-3-4-19-15(6-14)7-16(24)8-28-19;16-10-4-9-3-8(1-2-12(9)19-5-10)6-21-7-11(15(22)23)13(20-21)14(17)18;1-5-3-8(10)11-6(2)7(5)4-9;/h3-8,11,22H,9-10H2,1-2H3,(H2,27,30)(H,29,33);1-5,7,14H,6H2,(H,22,23);3H,4,9H2,1-2H3,(H2,10,11);1H
InChIKeyIJSGWANFBQTRPY-UHFFFAOYSA-N
MW996.30 g/mol
LogP9.52
Rot. Bonds11

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride (PubChem CID 157137308) has the molecular formula C46H45Cl3F4N12O3 and a molecular weight of 996.30 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
PubChem CID157137308
Molecular FormulaC46H45Cl3F4N12O3
Molecular Weight996.30 g/mol
Exact Mass994.27
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
SMILESCc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F.Cl.O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C23H21ClF2N6O.C15H10ClF2N3O2.C8H13N3.ClH/c1-12-5-20(27)30-13(2)17(12)9-29-23(33)18-11-32(31-21(18)22(25)26)10-14-3-4-19-15(6-14)7-16(24)8-28-19;16-10-4-9-3-8(1-2-12(9)19-5-10)6-21-7-11(15(22)23)13(20-21)14(17)18;1-5-3-8(10)11-6(2)7(5)4-9;/h3-8,11,22H,9-10H2,1-2H3,(H2,27,30)(H,29,33);1-5,7,14H,6H2,(H,22,23);3H,4,9H2,1-2H3,(H2,10,11);1H
InChIKeyIJSGWANFBQTRPY-UHFFFAOYSA-N
XLogP9.52
TPSA231.66 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.30
LogP ≤ 59.52
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-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride with MolForge

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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-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride (CID 157137308) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F.Cl.O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?
The InChIKey is IJSGWANFBQTRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6O.C15H10ClF2N3O2.C8H13N3.ClH/c1-12-5-20(27)30-13(2)17(12)9-29-23(33)18-11-32(31-21(18)22(25)26)10-14-3-4-19-15(6-14)7-16(24)8-28-19;16-10-4-9-3-8(1-2-12(9)19-5-10)6-21-7-11(15(22)23)13(20-21)14(17)18;1-5-3-8(10)11-6(2)7(5)4-9;/h3-8,11,22H,9-10H2,1-2H3,(H2,27,30)(H,29,33);1-5,7,14H,6H2,(H,22,23);3H,4,9H2,1-2H3,(H2,10,11);1H.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride has a molecular weight of 996.30 g/mol, XLogP of 9.52, 11 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-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 157137308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).