N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide

C20H14F4N6OS — CID 149446331

IUPACN-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(c1ccc(F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C20H14F4N6OS/c1-11(14-6-5-12(21)8-15(14)20(22,23)24)30-10-13(9-26-30)27-17(31)19-29-28-18(32-19)16-4-2-3-7-25-16/h2-11H,1H3,(H,27,31)
InChIKeyYWTKYPOQULPTEV-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.82
Rot. Bonds5

About N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide

N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 149446331) has the molecular formula C20H14F4N6OS and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
PubChem CID149446331
Molecular FormulaC20H14F4N6OS
Molecular Weight462.43 g/mol
Exact Mass462.09
IUPAC NameN-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(c1ccc(F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C20H14F4N6OS/c1-11(14-6-5-12(21)8-15(14)20(22,23)24)30-10-13(9-26-30)27-17(31)19-29-28-18(32-19)16-4-2-3-7-25-16/h2-11H,1H3,(H,27,31)
InChIKeyYWTKYPOQULPTEV-UHFFFAOYSA-N
XLogP4.82
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide (CID 149446331) is N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide is CC(c1ccc(F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3ccccn3)s2)cn1.
What is the InChIKey of N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YWTKYPOQULPTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6OS/c1-11(14-6-5-12(21)8-15(14)20(22,23)24)30-10-13(9-26-30)27-17(31)19-29-28-18(32-19)16-4-2-3-7-25-16/h2-11H,1H3,(H,27,31).
What are the key properties of N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 149446331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).