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

C28H23F6N7O2S — CID 122644486

IUPAC2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(C)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1
InChIInChI=1S/C28H23F6N7O2S/c1-26(27(29,30)31,28(32,33)34)16-41-14-21(23(39-41)20-5-3-4-10-35-20)37-24(42)22-15-44-25(38-22)18-11-36-40(13-18)12-17-6-8-19(43-2)9-7-17/h3-11,13-15H,12,16H2,1-2H3,(H,37,42)
InChIKeyZNSJSRPQQASCRX-UHFFFAOYSA-N
MW635.59 g/mol
LogP6.71
Rot. Bonds9

About 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-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-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 122644486) has the molecular formula C28H23F6N7O2S and a molecular weight of 635.59 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-methyl-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-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID122644486
Molecular FormulaC28H23F6N7O2S
Molecular Weight635.59 g/mol
Exact Mass635.15
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(C)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1
InChIInChI=1S/C28H23F6N7O2S/c1-26(27(29,30)31,28(32,33)34)16-41-14-21(23(39-41)20-5-3-4-10-35-20)37-24(42)22-15-44-25(38-22)18-11-36-40(13-18)12-17-6-8-19(43-2)9-7-17/h3-11,13-15H,12,16H2,1-2H3,(H,37,42)
InChIKeyZNSJSRPQQASCRX-UHFFFAOYSA-N
XLogP6.71
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.59
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-methyl-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-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 122644486) is 2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-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-methyl-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-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(C)(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-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZNSJSRPQQASCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N7O2S/c1-26(27(29,30)31,28(32,33)34)16-41-14-21(23(39-41)20-5-3-4-10-35-20)37-24(42)22-15-44-25(38-22)18-11-36-40(13-18)12-17-6-8-19(43-2)9-7-17/h3-11,13-15H,12,16H2,1-2H3,(H,37,42).
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-methyl-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-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 635.59 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122644486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).