1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H15F3N6O2 — CID 135169609

IUPAC1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1-c1ncco1
InChIInChI=1S/C23H15F3N6O2/c1-13-8-15(10-29-19(13)22-28-6-7-34-22)31-21(33)17-11-30-32(20(17)23(24,25)26)18-12-27-9-14-4-2-3-5-16(14)18/h2-12H,1H3,(H,31,33)
InChIKeyBMNDGFXHJIAULP-UHFFFAOYSA-N
MW464.41 g/mol
LogP5.05
Rot. Bonds4

About 1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135169609) has the molecular formula C23H15F3N6O2 and a molecular weight of 464.41 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135169609
Molecular FormulaC23H15F3N6O2
Molecular Weight464.41 g/mol
Exact Mass464.12
IUPAC Name1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1-c1ncco1
InChIInChI=1S/C23H15F3N6O2/c1-13-8-15(10-29-19(13)22-28-6-7-34-22)31-21(33)17-11-30-32(20(17)23(24,25)26)18-12-27-9-14-4-2-3-5-16(14)18/h2-12H,1H3,(H,31,33)
InChIKeyBMNDGFXHJIAULP-UHFFFAOYSA-N
XLogP5.05
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135169609) is 1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1-c1ncco1.
What is the InChIKey of 1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BMNDGFXHJIAULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O2/c1-13-8-15(10-29-19(13)22-28-6-7-34-22)31-21(33)17-11-30-32(20(17)23(24,25)26)18-12-27-9-14-4-2-3-5-16(14)18/h2-12H,1H3,(H,31,33).
What are the key properties of 1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 464.41 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135169609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).