2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C27H21F6N7O3S — CID 122638561

IUPAC2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1
InChIInChI=1S/C27H21F6N7O3S/c1-43-18-7-5-16(6-8-18)11-39-12-17(10-35-39)24-37-21(14-44-24)23(41)36-20-13-40(38-22(20)19-4-2-3-9-34-19)15-25(42,26(28,29)30)27(31,32)33/h2-10,12-14,42H,11,15H2,1H3,(H,36,41)
InChIKeyWDEVJLCZUNWRPD-UHFFFAOYSA-N
MW637.57 g/mol
LogP5.43
Rot. Bonds9

About 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 122638561) has the molecular formula C27H21F6N7O3S and a molecular weight of 637.57 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID122638561
Molecular FormulaC27H21F6N7O3S
Molecular Weight637.57 g/mol
Exact Mass637.13
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1
InChIInChI=1S/C27H21F6N7O3S/c1-43-18-7-5-16(6-8-18)11-39-12-17(10-35-39)24-37-21(14-44-24)23(41)36-20-13-40(38-22(20)19-4-2-3-9-34-19)15-25(42,26(28,29)30)27(31,32)33/h2-10,12-14,42H,11,15H2,1H3,(H,36,41)
InChIKeyWDEVJLCZUNWRPD-UHFFFAOYSA-N
XLogP5.43
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 122638561) is 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is WDEVJLCZUNWRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N7O3S/c1-43-18-7-5-16(6-8-18)11-39-12-17(10-35-39)24-37-21(14-44-24)23(41)36-20-13-40(38-22(20)19-4-2-3-9-34-19)15-25(42,26(28,29)30)27(31,32)33/h2-10,12-14,42H,11,15H2,1H3,(H,36,41).
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 637.57 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).