N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H8F3N11OS — CID 134609768

IUPACN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3ncnc4scnc34)c2C(F)(F)F)cnc1-n1nccn1
InChIInChI=1S/C18H8F3N11OS/c19-18(20,21)13-11(6-29-31(13)15-12-17(25-7-24-15)34-8-26-12)16(33)30-10-3-9(4-22)14(23-5-10)32-27-1-2-28-32/h1-3,5-8H,(H,30,33)
InChIKeyOSSCNOOWAPOUFJ-UHFFFAOYSA-N
MW483.40 g/mol
LogP2.39
Rot. Bonds4

About N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609768) has the molecular formula C18H8F3N11OS and a molecular weight of 483.40 g/mol. Its IUPAC name is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609768
Molecular FormulaC18H8F3N11OS
Molecular Weight483.40 g/mol
Exact Mass483.06
IUPAC NameN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3ncnc4scnc34)c2C(F)(F)F)cnc1-n1nccn1
InChIInChI=1S/C18H8F3N11OS/c19-18(20,21)13-11(6-29-31(13)15-12-17(25-7-24-15)34-8-26-12)16(33)30-10-3-9(4-22)14(23-5-10)32-27-1-2-28-32/h1-3,5-8H,(H,30,33)
InChIKeyOSSCNOOWAPOUFJ-UHFFFAOYSA-N
XLogP2.39
TPSA152.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609768) is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cc(NC(=O)c2cnn(-c3ncnc4scnc34)c2C(F)(F)F)cnc1-n1nccn1.
What is the InChIKey of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OSSCNOOWAPOUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F3N11OS/c19-18(20,21)13-11(6-29-31(13)15-12-17(25-7-24-15)34-8-26-12)16(33)30-10-3-9(4-22)14(23-5-10)32-27-1-2-28-32/h1-3,5-8H,(H,30,33).
What are the key properties of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 483.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).