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

C21H14F6N6OS — CID 152797762

IUPACN-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C21H14F6N6OS/c1-11(14-6-5-12(20(22,23)24)8-15(14)21(25,26)27)33-10-13(9-29-33)30-17(34)19-32-31-18(35-19)16-4-2-3-7-28-16/h2-11H,1H3,(H,30,34)/t11-/m0/s1
InChIKeySMOWUSPHXQKMAK-NSHDSACASA-N
MW512.44 g/mol
LogP5.70
Rot. Bonds5

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

N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 152797762) has the molecular formula C21H14F6N6OS and a molecular weight of 512.44 g/mol. Its IUPAC name is N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
PubChem CID152797762
Molecular FormulaC21H14F6N6OS
Molecular Weight512.44 g/mol
Exact Mass512.09
IUPAC NameN-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C21H14F6N6OS/c1-11(14-6-5-12(20(22,23)24)8-15(14)21(25,26)27)33-10-13(9-29-33)30-17(34)19-32-31-18(35-19)16-4-2-3-7-28-16/h2-11H,1H3,(H,30,34)/t11-/m0/s1
InChIKeySMOWUSPHXQKMAK-NSHDSACASA-N
XLogP5.70
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide (CID 152797762) is N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide is C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3ccccn3)s2)cn1.
What is the InChIKey of N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SMOWUSPHXQKMAK-NSHDSACASA-N. The full InChI is InChI=1S/C21H14F6N6OS/c1-11(14-6-5-12(20(22,23)24)8-15(14)21(25,26)27)33-10-13(9-29-33)30-17(34)19-32-31-18(35-19)16-4-2-3-7-28-16/h2-11H,1H3,(H,30,34)/t11-/m0/s1.
What are the key properties of N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 512.44 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 152797762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).