N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide

C44H34ClF3N4O5 — CID 168678670

IUPACN-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)nc(Cc2c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc2F)n3C[C@@H]2CCO2)cc2c1NC(=O)C21CC1
InChIInChI=1S/C44H34ClF3N4O5/c1-22-14-24(15-31-39(22)51-42(54)44(31)11-12-44)41(53)49-26-7-9-36-35(19-26)50-38(52(36)21-27-10-13-55-27)20-29-32(46)16-23(17-33(29)47)28-4-3-5-37-40(28)57-43(2,56-37)30-8-6-25(45)18-34(30)48/h3-9,14-19,27H,10-13,20-21H2,1-2H3,(H,49,53)(H,51,54)/t27-,43?/m0/s1
InChIKeyIOHORTNQGSBPDV-LANXFFHOSA-N
MW791.23 g/mol
LogP9.34
Rot. Bonds8

About N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide

N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide (PubChem CID 168678670) has the molecular formula C44H34ClF3N4O5 and a molecular weight of 791.23 g/mol. Its IUPAC name is N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide
PubChem CID168678670
Molecular FormulaC44H34ClF3N4O5
Molecular Weight791.23 g/mol
Exact Mass790.22
IUPAC NameN-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)nc(Cc2c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc2F)n3C[C@@H]2CCO2)cc2c1NC(=O)C21CC1
InChIInChI=1S/C44H34ClF3N4O5/c1-22-14-24(15-31-39(22)51-42(54)44(31)11-12-44)41(53)49-26-7-9-36-35(19-26)50-38(52(36)21-27-10-13-55-27)20-29-32(46)16-23(17-33(29)47)28-4-3-5-37-40(28)57-43(2,56-37)30-8-6-25(45)18-34(30)48/h3-9,14-19,27H,10-13,20-21H2,1-2H3,(H,49,53)(H,51,54)/t27-,43?/m0/s1
InChIKeyIOHORTNQGSBPDV-LANXFFHOSA-N
XLogP9.34
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.23
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide?
The IUPAC name of N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide (CID 168678670) is N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide?
The canonical SMILES for N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide is Cc1cc(C(=O)Nc2ccc3c(c2)nc(Cc2c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc2F)n3C[C@@H]2CCO2)cc2c1NC(=O)C21CC1.
What is the InChIKey of N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide?
The InChIKey is IOHORTNQGSBPDV-LANXFFHOSA-N. The full InChI is InChI=1S/C44H34ClF3N4O5/c1-22-14-24(15-31-39(22)51-42(54)44(31)11-12-44)41(53)49-26-7-9-36-35(19-26)50-38(52(36)21-27-10-13-55-27)20-29-32(46)16-23(17-33(29)47)28-4-3-5-37-40(28)57-43(2,56-37)30-8-6-25(45)18-34(30)48/h3-9,14-19,27H,10-13,20-21H2,1-2H3,(H,49,53)(H,51,54)/t27-,43?/m0/s1.
What are the key properties of N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide?
N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide has a molecular weight of 791.23 g/mol, XLogP of 9.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide is sourced from PubChem (CID 168678670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).