3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide

C47H37F6N11O4S — CID 162596333

IUPAC3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide
SMILESCc1nc(NC(=O)c2ccc(C(F)(F)F)c(C3C=CN(C)N3)c2)c(-c2cccc(Cn3ccc(-c4cc(C(=O)Nc5cc(C6C=CC(=O)NN6)nn5-c5ccccc5)ccc4OC(F)(F)F)n3)c2)s1
InChIInChI=1S/C47H37F6N11O4S/c1-26-54-43(56-45(67)29-11-13-34(46(48,49)50)32(22-29)35-17-19-62(2)59-35)42(69-26)28-8-6-7-27(21-28)25-63-20-18-36(60-63)33-23-30(12-15-39(33)68-47(51,52)53)44(66)55-40-24-38(37-14-16-41(65)58-57-37)61-64(40)31-9-4-3-5-10-31/h3-24,35,37,57,59H,25H2,1-2H3,(H,55,66)(H,56,67)(H,58,65)
InChIKeyYGJGEFJIQIWWMZ-UHFFFAOYSA-N
MW965.94 g/mol
LogP8.87
Rot. Bonds12

About 3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide

3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide (PubChem CID 162596333) has the molecular formula C47H37F6N11O4S and a molecular weight of 965.94 g/mol. Its IUPAC name is 3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide
PubChem CID162596333
Molecular FormulaC47H37F6N11O4S
Molecular Weight965.94 g/mol
Exact Mass965.27
IUPAC Name3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide
SMILESCc1nc(NC(=O)c2ccc(C(F)(F)F)c(C3C=CN(C)N3)c2)c(-c2cccc(Cn3ccc(-c4cc(C(=O)Nc5cc(C6C=CC(=O)NN6)nn5-c5ccccc5)ccc4OC(F)(F)F)n3)c2)s1
InChIInChI=1S/C47H37F6N11O4S/c1-26-54-43(56-45(67)29-11-13-34(46(48,49)50)32(22-29)35-17-19-62(2)59-35)42(69-26)28-8-6-7-27(21-28)25-63-20-18-36(60-63)33-23-30(12-15-39(33)68-47(51,52)53)44(66)55-40-24-38(37-14-16-41(65)58-57-37)61-64(40)31-9-4-3-5-10-31/h3-24,35,37,57,59H,25H2,1-2H3,(H,55,66)(H,56,67)(H,58,65)
InChIKeyYGJGEFJIQIWWMZ-UHFFFAOYSA-N
XLogP8.87
TPSA172.36 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.94
LogP ≤ 58.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide (CID 162596333) is 3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide is Cc1nc(NC(=O)c2ccc(C(F)(F)F)c(C3C=CN(C)N3)c2)c(-c2cccc(Cn3ccc(-c4cc(C(=O)Nc5cc(C6C=CC(=O)NN6)nn5-c5ccccc5)ccc4OC(F)(F)F)n3)c2)s1.
What is the InChIKey of 3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is YGJGEFJIQIWWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37F6N11O4S/c1-26-54-43(56-45(67)29-11-13-34(46(48,49)50)32(22-29)35-17-19-62(2)59-35)42(69-26)28-8-6-7-27(21-28)25-63-20-18-36(60-63)33-23-30(12-15-39(33)68-47(51,52)53)44(66)55-40-24-38(37-14-16-41(65)58-57-37)61-64(40)31-9-4-3-5-10-31/h3-24,35,37,57,59H,25H2,1-2H3,(H,55,66)(H,56,67)(H,58,65).
What are the key properties of 3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide?
3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 965.94 g/mol, XLogP of 8.87, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,5-dihydropyrazol-5-yl)-N-[2-methyl-5-[3-[[3-[5-[[3-(6-oxo-2,3-dihydro-1H-pyridazin-3-yl)-1-phenylpyrazol-5-yl]carbamoyl]-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]phenyl]-1,3-thiazol-4-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162596333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).