2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C41H40ClFN6O4 — CID 168678458

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)cc2c1NC(=O)C21CC1
InChIInChI=1S/C41H40ClFN6O4/c1-24-17-29(20-31-38(24)47-40(51)41(31)12-13-41)44-39(50)26-6-8-35-34(18-26)45-36(49(35)21-30-11-16-52-30)22-48-14-9-25(10-15-48)33-3-2-4-37(46-33)53-23-27-5-7-28(42)19-32(27)43/h2-8,17-20,25,30H,9-16,21-23H2,1H3,(H,44,50)(H,47,51)/t30-/m0/s1
InChIKeyXENZASJUZWFASV-PMERELPUSA-N
MW735.26 g/mol
LogP7.52
Rot. Bonds10

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678458) has the molecular formula C41H40ClFN6O4 and a molecular weight of 735.26 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678458
Molecular FormulaC41H40ClFN6O4
Molecular Weight735.26 g/mol
Exact Mass734.28
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)cc2c1NC(=O)C21CC1
InChIInChI=1S/C41H40ClFN6O4/c1-24-17-29(20-31-38(24)47-40(51)41(31)12-13-41)44-39(50)26-6-8-35-34(18-26)45-36(49(35)21-30-11-16-52-30)22-48-14-9-25(10-15-48)33-3-2-4-37(46-33)53-23-27-5-7-28(42)19-32(27)43/h2-8,17-20,25,30H,9-16,21-23H2,1H3,(H,44,50)(H,47,51)/t30-/m0/s1
InChIKeyXENZASJUZWFASV-PMERELPUSA-N
XLogP7.52
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.26
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10208019, Example 10A-08
CID 134611076
GLP-1 receptor agonist 2
CID 134611104
US10208019, Example 3A-01
CID 134611107
US20230271949, Example 2
CID 168678355
US20230271949, Example 3
CID 168678356
US20230271949, Example 4
CID 168678357
US20230271949, Example 62
CID 168678415
US20230271949, Example 63
CID 168678416
US20230271949, Example 72
CID 168678425
US20230271949, Example 73
CID 168678426
US20230271949, Example 85
CID 168678438
US20230271949, Example 86
CID 168678439

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678458) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)cc2c1NC(=O)C21CC1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is XENZASJUZWFASV-PMERELPUSA-N. The full InChI is InChI=1S/C41H40ClFN6O4/c1-24-17-29(20-31-38(24)47-40(51)41(31)12-13-41)44-39(50)26-6-8-35-34(18-26)45-36(49(35)21-30-11-16-52-30)22-48-14-9-25(10-15-48)33-3-2-4-37(46-33)53-23-27-5-7-28(42)19-32(27)43/h2-8,17-20,25,30H,9-16,21-23H2,1H3,(H,44,50)(H,47,51)/t30-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 735.26 g/mol, XLogP of 7.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).