methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate

C21H13ClF3N5O3 — CID 134609752

IUPACmethyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C21H13ClF3N5O3/c1-33-20(32)15-6-12(7-17(22)29-15)28-19(31)14-9-27-30(18(14)21(23,24)25)16-10-26-8-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,28,29,31)
InChIKeyJHEARKKJFUGUHM-UHFFFAOYSA-N
MW475.81 g/mol
LogP4.53
Rot. Bonds4

About methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate

methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 134609752) has the molecular formula C21H13ClF3N5O3 and a molecular weight of 475.81 g/mol. Its IUPAC name is methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
PubChem CID134609752
Molecular FormulaC21H13ClF3N5O3
Molecular Weight475.81 g/mol
Exact Mass475.07
IUPAC Namemethyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C21H13ClF3N5O3/c1-33-20(32)15-6-12(7-17(22)29-15)28-19(31)14-9-27-30(18(14)21(23,24)25)16-10-26-8-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,28,29,31)
InChIKeyJHEARKKJFUGUHM-UHFFFAOYSA-N
XLogP4.53
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.81
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate with MolForge

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Related Compounds

N-(5-chloro-6-methoxypyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609765
N-(5-chloro-6-(1,3,4-oxadiazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609772
methyl 3-(3-cyano-5-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)pyridin-2-yl)-1-methyl-1H-pyrazole-5-carboxylate
CID 134609780
N-(4-aminobutyl)-3-chloro-5-(1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)picolinamide
CID 134609844
N-(5-chloro-6-(oxazol-2-yl)pyridin-3-yl)-1-(isoquinolin-8-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609892
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(1-(methoxymethyl)isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609951
N-(5-chloro-6-(1,3,4-oxadiazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609955
N-(5-chloro-6-(difluoromethoxy)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610056
methyl 3-chloro-5-(3-chloro-5-(1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)picolinamido) picolinate
CID 134610058
methyl 3-chloro-5-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)picolinate
CID 134610342
N-(5-chloro-6-(oxazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610344
methyl 3-chloro-5-(1-(1-oxo-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)picolinate
CID 156601138

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (CID 134609752) is methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc(Cl)n1.
What is the InChIKey of methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is JHEARKKJFUGUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O3/c1-33-20(32)15-6-12(7-17(22)29-15)28-19(31)14-9-27-30(18(14)21(23,24)25)16-10-26-8-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,28,29,31).
What are the key properties of methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 475.81 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 134609752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).