N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H14F5N5O3 — CID 167240510

IUPACN-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOC(F)(F)c1cc(NC(=O)c2cnn(-c3cccc4c(=O)[nH]ccc34)c2C(F)(F)F)ccn1
InChIInChI=1S/C21H14F5N5O3/c1-34-21(25,26)16-9-11(5-7-27-16)30-19(33)14-10-29-31(17(14)20(22,23)24)15-4-2-3-13-12(15)6-8-28-18(13)32/h2-10H,1H3,(H,28,32)(H,27,30,33)
InChIKeyGKWNMZJETBXHHW-UHFFFAOYSA-N
MW479.37 g/mol
LogP4.08
Rot. Bonds5

About N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 167240510) has the molecular formula C21H14F5N5O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID167240510
Molecular FormulaC21H14F5N5O3
Molecular Weight479.37 g/mol
Exact Mass479.10
IUPAC NameN-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOC(F)(F)c1cc(NC(=O)c2cnn(-c3cccc4c(=O)[nH]ccc34)c2C(F)(F)F)ccn1
InChIInChI=1S/C21H14F5N5O3/c1-34-21(25,26)16-9-11(5-7-27-16)30-19(33)14-10-29-31(17(14)20(22,23)24)15-4-2-3-13-12(15)6-8-28-18(13)32/h2-10H,1H3,(H,28,32)(H,27,30,33)
InChIKeyGKWNMZJETBXHHW-UHFFFAOYSA-N
XLogP4.08
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[difluoro(hydroxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240482
methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 177228243
1-(1H-indol-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 168877782
5-(fluoromethyl)-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 154685381
N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240073
1-(1-oxo-2H-isoquinolin-5-yl)-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240464
N-(3-chloro-2-methylpyrazolo[1,5-a]pyridin-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 168877930
1-quinolin-5-yl-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134610182
N-[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 175432623
1-(2-oxo-1H-quinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 175432579
N-[5-chloro-6-(4-methyltriazol-1-yl)-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240217
1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 167240115

Frequently Asked Questions

What is the IUPAC name of N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 167240510) is N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COC(F)(F)c1cc(NC(=O)c2cnn(-c3cccc4c(=O)[nH]ccc34)c2C(F)(F)F)ccn1.
What is the InChIKey of N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GKWNMZJETBXHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5O3/c1-34-21(25,26)16-9-11(5-7-27-16)30-19(33)14-10-29-31(17(14)20(22,23)24)15-4-2-3-13-12(15)6-8-28-18(13)32/h2-10H,1H3,(H,28,32)(H,27,30,33).
What are the key properties of N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 479.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 167240510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).