methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate

C21H13ClF3N5O3 — CID 134610247

IUPACmethyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H13ClF3N5O3/c1-33-20(32)17-15(22)6-12(8-27-17)29-19(31)14-9-28-30(18(14)21(23,24)25)16-10-26-7-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,29,31)
InChIKeyFHHAAITZCFTEPA-UHFFFAOYSA-N
MW475.81 g/mol
LogP4.53
Rot. Bonds4

About methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate

methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 134610247) has the molecular formula C21H13ClF3N5O3 and a molecular weight of 475.81 g/mol. Its IUPAC name is methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
PubChem CID134610247
Molecular FormulaC21H13ClF3N5O3
Molecular Weight475.81 g/mol
Exact Mass475.07
IUPAC Namemethyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H13ClF3N5O3/c1-33-20(32)17-15(22)6-12(8-27-17)29-19(31)14-9-28-30(18(14)21(23,24)25)16-10-26-7-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,29,31)
InChIKeyFHHAAITZCFTEPA-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

Analyze methyl 3-chloro-5-[[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-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 134609781
N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610112
N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610070
methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 135169561
N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169524
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(6-methylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;ethane
CID 142388048
4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide
CID 134610391
N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 140879745
N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609919
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610214
1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609985

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (CID 134610247) is methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1ncc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is FHHAAITZCFTEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O3/c1-33-20(32)17-15(22)6-12(8-27-17)29-19(31)14-9-28-30(18(14)21(23,24)25)16-10-26-7-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,29,31).
What are the key properties of methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
methyl 3-chloro-5-[[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 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 134610247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).