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

C20H13F6N7OS — CID 162455144

IUPACN-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@H](c1ccn(NC(=O)c2nnc(-c3cnccn3)s2)n1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H13F6N7OS/c1-10(12-3-2-11(19(21,22)23)8-13(12)20(24,25)26)14-4-7-33(31-14)32-16(34)18-30-29-17(35-18)15-9-27-5-6-28-15/h2-10H,1H3,(H,32,34)/t10-/m0/s1
InChIKeyWINWVCDZFZOJQX-JTQLQIEISA-N
MW513.43 g/mol
LogP4.76
Rot. Bonds5

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

N-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 162455144) has the molecular formula C20H13F6N7OS and a molecular weight of 513.43 g/mol. Its IUPAC name is N-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide
PubChem CID162455144
Molecular FormulaC20H13F6N7OS
Molecular Weight513.43 g/mol
Exact Mass513.08
IUPAC NameN-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@H](c1ccn(NC(=O)c2nnc(-c3cnccn3)s2)n1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H13F6N7OS/c1-10(12-3-2-11(19(21,22)23)8-13(12)20(24,25)26)14-4-7-33(31-14)32-16(34)18-30-29-17(35-18)15-9-27-5-6-28-15/h2-10H,1H3,(H,32,34)/t10-/m0/s1
InChIKeyWINWVCDZFZOJQX-JTQLQIEISA-N
XLogP4.76
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 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) is N-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide is C[C@H](c1ccn(NC(=O)c2nnc(-c3cnccn3)s2)n1)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WINWVCDZFZOJQX-JTQLQIEISA-N. The full InChI is InChI=1S/C20H13F6N7OS/c1-10(12-3-2-11(19(21,22)23)8-13(12)20(24,25)26)14-4-7-33(31-14)32-16(34)18-30-29-17(35-18)15-9-27-5-6-28-15/h2-10H,1H3,(H,32,34)/t10-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide?
N-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 513.43 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 162455144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).