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

C40H29F2N7O2S — CID 126603613

IUPACN-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cn(Cc2ccc(F)cc2)c2ccc(-c3cnnc(C(=O)Nc4cn(Cc5ccc(F)cc5)c5ccccc45)c3)cc12
InChIInChI=1S/C40H29F2N7O2S/c1-24-38(52-23-43-24)40(51)46-35-22-49(20-26-8-13-30(42)14-9-26)37-15-10-27(16-32(35)37)28-17-33(47-44-18-28)39(50)45-34-21-48(36-5-3-2-4-31(34)36)19-25-6-11-29(41)12-7-25/h2-18,21-23H,19-20H2,1H3,(H,45,50)(H,46,51)
InChIKeyIXKJTJGSTYSYPJ-UHFFFAOYSA-N
MW709.78 g/mol
LogP8.70
Rot. Bonds9

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

N-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 126603613) has the molecular formula C40H29F2N7O2S and a molecular weight of 709.78 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID126603613
Molecular FormulaC40H29F2N7O2S
Molecular Weight709.78 g/mol
Exact Mass709.21
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cn(Cc2ccc(F)cc2)c2ccc(-c3cnnc(C(=O)Nc4cn(Cc5ccc(F)cc5)c5ccccc45)c3)cc12
InChIInChI=1S/C40H29F2N7O2S/c1-24-38(52-23-43-24)40(51)46-35-22-49(20-26-8-13-30(42)14-9-26)37-15-10-27(16-32(35)37)28-17-33(47-44-18-28)39(50)45-34-21-48(36-5-3-2-4-31(34)36)19-25-6-11-29(41)12-7-25/h2-18,21-23H,19-20H2,1H3,(H,45,50)(H,46,51)
InChIKeyIXKJTJGSTYSYPJ-UHFFFAOYSA-N
XLogP8.70
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.78
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 126603613) is N-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)Nc1cn(Cc2ccc(F)cc2)c2ccc(-c3cnnc(C(=O)Nc4cn(Cc5ccc(F)cc5)c5ccccc45)c3)cc12.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is IXKJTJGSTYSYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29F2N7O2S/c1-24-38(52-23-43-24)40(51)46-35-22-49(20-26-8-13-30(42)14-9-26)37-15-10-27(16-32(35)37)28-17-33(47-44-18-28)39(50)45-34-21-48(36-5-3-2-4-31(34)36)19-25-6-11-29(41)12-7-25/h2-18,21-23H,19-20H2,1H3,(H,45,50)(H,46,51).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 709.78 g/mol, XLogP of 8.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-5-[6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]carbamoyl]pyridazin-4-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126603613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).