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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide

C44H33ClF4N4O5 — CID 168678677

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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5cc(NC(=O)c6cc(F)c7c(c6)C(C6CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)c(F)c3)c2O1
InChIInChI=1S/C44H33ClF4N4O5/c1-44(30-9-7-24(45)17-33(30)48)57-37-4-2-3-27(41(37)58-44)22-14-31(46)28(32(47)15-22)19-38-51-35-18-25(8-10-36(35)53(38)20-26-11-12-56-26)50-42(54)23-13-29-39(21-5-6-21)43(55)52-40(29)34(49)16-23/h2-4,7-10,13-18,21,26,39H,5-6,11-12,19-20H2,1H3,(H,50,54)(H,52,55)/t26-,39?,44?/m0/s1
InChIKeyCDLFSYWWQGGZRH-WMQDMTOWSA-N
MW809.22 g/mol
LogP9.63
Rot. Bonds9

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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 168678677) has the molecular formula C44H33ClF4N4O5 and a molecular weight of 809.22 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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide
PubChem CID168678677
Molecular FormulaC44H33ClF4N4O5
Molecular Weight809.22 g/mol
Exact Mass808.21
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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5cc(NC(=O)c6cc(F)c7c(c6)C(C6CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)c(F)c3)c2O1
InChIInChI=1S/C44H33ClF4N4O5/c1-44(30-9-7-24(45)17-33(30)48)57-37-4-2-3-27(41(37)58-44)22-14-31(46)28(32(47)15-22)19-38-51-35-18-25(8-10-36(35)53(38)20-26-11-12-56-26)50-42(54)23-13-29-39(21-5-6-21)43(55)52-40(29)34(49)16-23/h2-4,7-10,13-18,21,26,39H,5-6,11-12,19-20H2,1H3,(H,50,54)(H,52,55)/t26-,39?,44?/m0/s1
InChIKeyCDLFSYWWQGGZRH-WMQDMTOWSA-N
XLogP9.63
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.22
LogP ≤ 59.63
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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide (CID 168678677) 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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide is CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5cc(NC(=O)c6cc(F)c7c(c6)C(C6CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)c(F)c3)c2O1.
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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide?
The InChIKey is CDLFSYWWQGGZRH-WMQDMTOWSA-N. The full InChI is InChI=1S/C44H33ClF4N4O5/c1-44(30-9-7-24(45)17-33(30)48)57-37-4-2-3-27(41(37)58-44)22-14-31(46)28(32(47)15-22)19-38-51-35-18-25(8-10-36(35)53(38)20-26-11-12-56-26)50-42(54)23-13-29-39(21-5-6-21)43(55)52-40(29)34(49)16-23/h2-4,7-10,13-18,21,26,39H,5-6,11-12,19-20H2,1H3,(H,50,54)(H,52,55)/t26-,39?,44?/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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 809.22 g/mol, XLogP of 9.63, 9 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]-3-cyclopropyl-7-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 168678677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).