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-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide

C43H31ClF4N4O5 — CID 169169226

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-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5cc(NC(=O)c6cc(F)c7c(c6)C6(CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)c(F)c3)c2O1
InChIInChI=1S/C43H31ClF4N4O5/c1-42(28-7-5-23(44)17-32(28)47)56-36-4-2-3-26(39(36)57-42)21-14-30(45)27(31(46)15-21)19-37-50-34-18-24(6-8-35(34)52(37)20-25-9-12-55-25)49-40(53)22-13-29-38(33(48)16-22)51-41(54)43(29)10-11-43/h2-8,13-18,25H,9-12,19-20H2,1H3,(H,49,53)(H,51,54)/t25-,42?/m0/s1
InChIKeyDOBHBORBTAXNIE-JFHVZBLLSA-N
MW795.19 g/mol
LogP9.17
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-fluoro-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-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide (PubChem CID 169169226) has the molecular formula C43H31ClF4N4O5 and a molecular weight of 795.19 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-fluoro-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-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide
PubChem CID169169226
Molecular FormulaC43H31ClF4N4O5
Molecular Weight795.19 g/mol
Exact Mass794.19
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-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5cc(NC(=O)c6cc(F)c7c(c6)C6(CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)c(F)c3)c2O1
InChIInChI=1S/C43H31ClF4N4O5/c1-42(28-7-5-23(44)17-32(28)47)56-36-4-2-3-26(39(36)57-42)21-14-30(45)27(31(46)15-21)19-37-50-34-18-24(6-8-35(34)52(37)20-25-9-12-55-25)49-40(53)22-13-29-38(33(48)16-22)51-41(54)43(29)10-11-43/h2-8,13-18,25H,9-12,19-20H2,1H3,(H,49,53)(H,51,54)/t25-,42?/m0/s1
InChIKeyDOBHBORBTAXNIE-JFHVZBLLSA-N
XLogP9.17
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.19
LogP ≤ 59.17
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-fluoro-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-fluoro-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-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide (CID 169169226) 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-fluoro-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-fluoro-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-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide is CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5cc(NC(=O)c6cc(F)c7c(c6)C6(CC6)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]-7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide?
The InChIKey is DOBHBORBTAXNIE-JFHVZBLLSA-N. The full InChI is InChI=1S/C43H31ClF4N4O5/c1-42(28-7-5-23(44)17-32(28)47)56-36-4-2-3-26(39(36)57-42)21-14-30(45)27(31(46)15-21)19-37-50-34-18-24(6-8-35(34)52(37)20-25-9-12-55-25)49-40(53)22-13-29-38(33(48)16-22)51-41(54)43(29)10-11-43/h2-8,13-18,25H,9-12,19-20H2,1H3,(H,49,53)(H,51,54)/t25-,42?/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-fluoro-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-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide has a molecular weight of 795.19 g/mol, XLogP of 9.17, 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-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide is sourced from PubChem (CID 169169226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).