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

C23H12F3N7O2 — CID 135137171

IUPACN-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1-c1ncco1
InChIInChI=1S/C23H12F3N7O2/c24-23(25,26)20-17(11-31-33(20)18-12-28-9-13-3-1-2-4-16(13)18)21(34)32-15-7-14(8-27)19(30-10-15)22-29-5-6-35-22/h1-7,9-12H,(H,32,34)
InChIKeyDPTSNICUMKJSOX-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.61
Rot. Bonds4

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

N-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135137171) has the molecular formula C23H12F3N7O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is N-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135137171
Molecular FormulaC23H12F3N7O2
Molecular Weight475.39 g/mol
Exact Mass475.10
IUPAC NameN-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1-c1ncco1
InChIInChI=1S/C23H12F3N7O2/c24-23(25,26)20-17(11-31-33(20)18-12-28-9-13-3-1-2-4-16(13)18)21(34)32-15-7-14(8-27)19(30-10-15)22-29-5-6-35-22/h1-7,9-12H,(H,32,34)
InChIKeyDPTSNICUMKJSOX-UHFFFAOYSA-N
XLogP4.61
TPSA122.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135137171) is N-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1-c1ncco1.
What is the InChIKey of N-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DPTSNICUMKJSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F3N7O2/c24-23(25,26)20-17(11-31-33(20)18-12-28-9-13-3-1-2-4-16(13)18)21(34)32-15-7-14(8-27)19(30-10-15)22-29-5-6-35-22/h1-7,9-12H,(H,32,34).
What are the key properties of N-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 475.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135137171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).