2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone

C22H15F6N5OS — CID 159666647

IUPAC2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(CC(=O)c2nnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C22H15F6N5OS/c1-12(15-6-5-14(21(23,24)25)9-16(15)22(26,27)28)33-11-13(10-30-33)8-18(34)20-32-31-19(35-20)17-4-2-3-7-29-17/h2-7,9-12H,8H2,1H3/t12-/m0/s1
InChIKeyPSPIIBNBPJEKPI-LBPRGKRZSA-N
MW511.45 g/mol
LogP5.87
Rot. Bonds6

About 2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone

2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone (PubChem CID 159666647) has the molecular formula C22H15F6N5OS and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone
PubChem CID159666647
Molecular FormulaC22H15F6N5OS
Molecular Weight511.45 g/mol
Exact Mass511.09
IUPAC Name2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(CC(=O)c2nnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C22H15F6N5OS/c1-12(15-6-5-14(21(23,24)25)9-16(15)22(26,27)28)33-11-13(10-30-33)8-18(34)20-32-31-19(35-20)17-4-2-3-7-29-17/h2-7,9-12H,8H2,1H3/t12-/m0/s1
InChIKeyPSPIIBNBPJEKPI-LBPRGKRZSA-N
XLogP5.87
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone
CID 159666646
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 147650852
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
CID 147814729
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 147607996
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide
CID 148576117
N-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 162455144
4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310087
5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 159760576
N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide
CID 155258552
N,4-dimethyl-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 24515264
N,N-dimethyl-N'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 133479843
3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid
CID 68509081

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone?
The IUPAC name of 2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone (CID 159666647) is 2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone.
What is the SMILES notation for 2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone?
The canonical SMILES for 2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone is C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(CC(=O)c2nnc(-c3ccccn3)s2)cn1.
What is the InChIKey of 2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone?
The InChIKey is PSPIIBNBPJEKPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H15F6N5OS/c1-12(15-6-5-14(21(23,24)25)9-16(15)22(26,27)28)33-11-13(10-30-33)8-18(34)20-32-31-19(35-20)17-4-2-3-7-29-17/h2-7,9-12H,8H2,1H3/t12-/m0/s1.
What are the key properties of 2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone?
2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone has a molecular weight of 511.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone is sourced from PubChem (CID 159666647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).