4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide

C40H33N9O2S — CID 146329956

IUPAC4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(Cn2nc(NC(=O)c3cc(-c4ccc5c(c4)c(NC(=O)c4scnc4C)nn5Cc4ccc(C)cc4)cnn3)c3ccccc32)cc1
InChIInChI=1S/C40H33N9O2S/c1-24-8-12-27(13-9-24)21-48-34-7-5-4-6-31(34)37(46-48)43-39(50)33-19-30(20-42-45-33)29-16-17-35-32(18-29)38(44-40(51)36-26(3)41-23-52-36)47-49(35)22-28-14-10-25(2)11-15-28/h4-20,23H,21-22H2,1-3H3,(H,43,46,50)(H,44,47,51)
InChIKeyZCQRKRBUAHJGDG-UHFFFAOYSA-N
MW703.83 g/mol
LogP7.83
Rot. Bonds9

About 4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide

4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 146329956) has the molecular formula C40H33N9O2S and a molecular weight of 703.83 g/mol. Its IUPAC name is 4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID146329956
Molecular FormulaC40H33N9O2S
Molecular Weight703.83 g/mol
Exact Mass703.25
IUPAC Name4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(Cn2nc(NC(=O)c3cc(-c4ccc5c(c4)c(NC(=O)c4scnc4C)nn5Cc4ccc(C)cc4)cnn3)c3ccccc32)cc1
InChIInChI=1S/C40H33N9O2S/c1-24-8-12-27(13-9-24)21-48-34-7-5-4-6-31(34)37(46-48)43-39(50)33-19-30(20-42-45-33)29-16-17-35-32(18-29)38(44-40(51)36-26(3)41-23-52-36)47-49(35)22-28-14-10-25(2)11-15-28/h4-20,23H,21-22H2,1-3H3,(H,43,46,50)(H,44,47,51)
InChIKeyZCQRKRBUAHJGDG-UHFFFAOYSA-N
XLogP7.83
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.83
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide (CID 146329956) is 4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide is Cc1ccc(Cn2nc(NC(=O)c3cc(-c4ccc5c(c4)c(NC(=O)c4scnc4C)nn5Cc4ccc(C)cc4)cnn3)c3ccccc32)cc1.
What is the InChIKey of 4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZCQRKRBUAHJGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N9O2S/c1-24-8-12-27(13-9-24)21-48-34-7-5-4-6-31(34)37(46-48)43-39(50)33-19-30(20-42-45-33)29-16-17-35-32(18-29)38(44-40(51)36-26(3)41-23-52-36)47-49(35)22-28-14-10-25(2)11-15-28/h4-20,23H,21-22H2,1-3H3,(H,43,46,50)(H,44,47,51).
What are the key properties of 4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 703.83 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[(4-methylphenyl)methyl]-5-[6-[[1-[(4-methylphenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 146329956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).