2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide

C41H38FN7O4 — CID 168678481

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5cc(C(=O)Nc6ccc7c(c6)C6(CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C41H38FN7O4/c42-32-18-25(21-43)4-5-28(32)24-53-38-3-1-2-33(46-38)26-10-15-48(16-11-26)23-37-45-35-19-27(6-9-36(35)49(37)22-30-12-17-52-30)39(50)44-29-7-8-34-31(20-29)41(13-14-41)40(51)47-34/h1-9,18-20,26,30H,10-17,22-24H2,(H,44,50)(H,47,51)/t30-/m0/s1
InChIKeyGOCUXGXEWWTVSC-PMERELPUSA-N
MW711.80 g/mol
LogP6.43
Rot. Bonds10

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide (PubChem CID 168678481) has the molecular formula C41H38FN7O4 and a molecular weight of 711.80 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide
PubChem CID168678481
Molecular FormulaC41H38FN7O4
Molecular Weight711.80 g/mol
Exact Mass711.30
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5cc(C(=O)Nc6ccc7c(c6)C6(CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C41H38FN7O4/c42-32-18-25(21-43)4-5-28(32)24-53-38-3-1-2-33(46-38)26-10-15-48(16-11-26)23-37-45-35-19-27(6-9-36(35)49(37)22-30-12-17-52-30)39(50)44-29-7-8-34-31(20-29)41(13-14-41)40(51)47-34/h1-9,18-20,26,30H,10-17,22-24H2,(H,44,50)(H,47,51)/t30-/m0/s1
InChIKeyGOCUXGXEWWTVSC-PMERELPUSA-N
XLogP6.43
TPSA134.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.80
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide (CID 168678481) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5cc(C(=O)Nc6ccc7c(c6)C6(CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide?
The InChIKey is GOCUXGXEWWTVSC-PMERELPUSA-N. The full InChI is InChI=1S/C41H38FN7O4/c42-32-18-25(21-43)4-5-28(32)24-53-38-3-1-2-33(46-38)26-10-15-48(16-11-26)23-37-45-35-19-27(6-9-36(35)49(37)22-30-12-17-52-30)39(50)44-29-7-8-34-31(20-29)41(13-14-41)40(51)47-34/h1-9,18-20,26,30H,10-17,22-24H2,(H,44,50)(H,47,51)/t30-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide has a molecular weight of 711.80 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).