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

C21H14F3N5O3 — CID 134609781

IUPACmethyl 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)ccn1
InChIInChI=1S/C21H14F3N5O3/c1-32-20(31)16-8-13(6-7-26-16)28-19(30)15-10-27-29(18(15)21(22,23)24)17-11-25-9-12-4-2-3-5-14(12)17/h2-11H,1H3,(H,26,28,30)
InChIKeyRWAJHXSTCFTQRR-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.87
Rot. Bonds4

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

methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 134609781) has the molecular formula C21H14F3N5O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
PubChem CID134609781
Molecular FormulaC21H14F3N5O3
Molecular Weight441.37 g/mol
Exact Mass441.10
IUPAC Namemethyl 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)ccn1
InChIInChI=1S/C21H14F3N5O3/c1-32-20(31)16-8-13(6-7-26-16)28-19(30)15-10-27-29(18(15)21(22,23)24)17-11-25-9-12-4-2-3-5-14(12)17/h2-11H,1H3,(H,26,28,30)
InChIKeyRWAJHXSTCFTQRR-UHFFFAOYSA-N
XLogP3.87
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 134610247
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610070
1-(1-aminoisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134609753
N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610112
methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate
CID 175593790
N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169524
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
methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 177228243
N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240510
1-quinolin-5-yl-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134610182

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (CID 134609781) is methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 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)ccn1.
What is the InChIKey of methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is RWAJHXSTCFTQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3/c1-32-20(31)16-8-13(6-7-26-16)28-19(30)15-10-27-29(18(15)21(22,23)24)17-11-25-9-12-4-2-3-5-14(12)17/h2-11H,1H3,(H,26,28,30).
What are the key properties of methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 441.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 134609781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).