N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide

C39H33ClFN5O4S — CID 170136329

IUPACN-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide
SMILESCCOCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)s2)nc2cc(NC(=O)c3ccc4n[nH]c(C)c4c3)ccc21
InChIInChI=1S/C39H33ClFN5O4S/c1-4-48-17-16-46-33-14-10-25(42-38(47)23-8-13-31-28(18-23)22(2)44-45-31)20-32(33)43-36(46)21-26-11-15-35(51-26)27-6-5-7-34-37(27)50-39(3,49-34)29-12-9-24(40)19-30(29)41/h5-15,18-20H,4,16-17,21H2,1-3H3,(H,42,47)(H,44,45)
InChIKeyCXYMFHDXPCTRIM-UHFFFAOYSA-N
MW722.24 g/mol
LogP9.27
Rot. Bonds10

About N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide

N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide (PubChem CID 170136329) has the molecular formula C39H33ClFN5O4S and a molecular weight of 722.24 g/mol. Its IUPAC name is N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide
PubChem CID170136329
Molecular FormulaC39H33ClFN5O4S
Molecular Weight722.24 g/mol
Exact Mass721.19
IUPAC NameN-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide
SMILESCCOCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)s2)nc2cc(NC(=O)c3ccc4n[nH]c(C)c4c3)ccc21
InChIInChI=1S/C39H33ClFN5O4S/c1-4-48-17-16-46-33-14-10-25(42-38(47)23-8-13-31-28(18-23)22(2)44-45-31)20-32(33)43-36(46)21-26-11-15-35(51-26)27-6-5-7-34-37(27)50-39(3,49-34)29-12-9-24(40)19-30(29)41/h5-15,18-20H,4,16-17,21H2,1-3H3,(H,42,47)(H,44,45)
InChIKeyCXYMFHDXPCTRIM-UHFFFAOYSA-N
XLogP9.27
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.24
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
The IUPAC name of N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide (CID 170136329) is N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide.
What is the SMILES notation for N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
The canonical SMILES for N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide is CCOCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)s2)nc2cc(NC(=O)c3ccc4n[nH]c(C)c4c3)ccc21.
What is the InChIKey of N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
The InChIKey is CXYMFHDXPCTRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClFN5O4S/c1-4-48-17-16-46-33-14-10-25(42-38(47)23-8-13-31-28(18-23)22(2)44-45-31)20-32(33)43-36(46)21-26-11-15-35(51-26)27-6-5-7-34-37(27)50-39(3,49-34)29-12-9-24(40)19-30(29)41/h5-15,18-20H,4,16-17,21H2,1-3H3,(H,42,47)(H,44,45).
What are the key properties of N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide has a molecular weight of 722.24 g/mol, XLogP of 9.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-1-(2-ethoxyethyl)benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide is sourced from PubChem (CID 170136329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).