N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H13F6N5O2 — CID 156601131

IUPACN-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ncc(NC(=O)c2cnn(C3=CC=CC4C(=O)N=CC=C34)c2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H13F6N5O2/c1-10-15(20(22,23)24)7-11(8-29-10)31-19(34)14-9-30-32(17(14)21(25,26)27)16-4-2-3-13-12(16)5-6-28-18(13)33/h2-9,13H,1H3,(H,31,34)
InChIKeyUMXSRPBZQVOGDX-UHFFFAOYSA-N
MW481.36 g/mol
LogP4.44
Rot. Bonds3

About N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 156601131) has the molecular formula C21H13F6N5O2 and a molecular weight of 481.36 g/mol. Its IUPAC name is N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID156601131
Molecular FormulaC21H13F6N5O2
Molecular Weight481.36 g/mol
Exact Mass481.10
IUPAC NameN-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ncc(NC(=O)c2cnn(C3=CC=CC4C(=O)N=CC=C34)c2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H13F6N5O2/c1-10-15(20(22,23)24)7-11(8-29-10)31-19(34)14-9-30-32(17(14)21(25,26)27)16-4-2-3-13-12(16)5-6-28-18(13)33/h2-9,13H,1H3,(H,31,34)
InChIKeyUMXSRPBZQVOGDX-UHFFFAOYSA-N
XLogP4.44
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 156601131) is N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ncc(NC(=O)c2cnn(C3=CC=CC4C(=O)N=CC=C34)c2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UMXSRPBZQVOGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5O2/c1-10-15(20(22,23)24)7-11(8-29-10)31-19(34)14-9-30-32(17(14)21(25,26)27)16-4-2-3-13-12(16)5-6-28-18(13)33/h2-9,13H,1H3,(H,31,34).
What are the key properties of N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 481.36 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 156601131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).