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

C41H35F2N7O4 — CID 168678532

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESN#Cc1ccc(COc2cccc(C3=CCN(Cc4nc5cc(C(=O)Nc6cc(F)c7c(c6)C6(CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C41H35F2N7O4/c42-31-16-24(20-44)4-5-27(31)23-54-37-3-1-2-33(47-37)25-8-13-49(14-9-25)22-36-46-34-17-26(6-7-35(34)50(36)21-29-10-15-53-29)39(51)45-28-18-30-38(32(43)19-28)48-40(52)41(30)11-12-41/h1-8,16-19,29H,9-15,21-23H2,(H,45,51)(H,48,52)/t29-/m0/s1
InChIKeySWCKEXXKKJNAGT-LJAQVGFWSA-N
MW727.77 g/mol
LogP6.47
Rot. Bonds10

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678532) has the molecular formula C41H35F2N7O4 and a molecular weight of 727.77 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-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-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678532
Molecular FormulaC41H35F2N7O4
Molecular Weight727.77 g/mol
Exact Mass727.27
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESN#Cc1ccc(COc2cccc(C3=CCN(Cc4nc5cc(C(=O)Nc6cc(F)c7c(c6)C6(CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C41H35F2N7O4/c42-31-16-24(20-44)4-5-27(31)23-54-37-3-1-2-33(47-37)25-8-13-49(14-9-25)22-36-46-34-17-26(6-7-35(34)50(36)21-29-10-15-53-29)39(51)45-28-18-30-38(32(43)19-28)48-40(52)41(30)11-12-41/h1-8,16-19,29H,9-15,21-23H2,(H,45,51)(H,48,52)/t29-/m0/s1
InChIKeySWCKEXXKKJNAGT-LJAQVGFWSA-N
XLogP6.47
TPSA134.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.77
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-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

2-((4-(6-((4-Cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2S)-2-oxetanylmethyl)-1H-benzimidazole-6-carboxylic acid
CID 134611040
Naperiglipron
CID 155433819
US10208019, Example 5A-01
CID 134611046
US10208019, Example 10A-47
CID 134611059
US10208019, Example 10A-54
CID 134611211
WO2022109182, Example 22
CID 163370732
WO2022109182, Example 20
CID 163370748
WO2022109182, Example 24
CID 163370765
WO2022109182, Example 23
CID 163370769
WO2022109182, Example 21
CID 163370817
WO2022109182, Example 12
CID 164787168
US20230271949, Example 7
CID 168678360

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-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-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678532) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-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-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-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-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is N#Cc1ccc(COc2cccc(C3=CCN(Cc4nc5cc(C(=O)Nc6cc(F)c7c(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]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is SWCKEXXKKJNAGT-LJAQVGFWSA-N. The full InChI is InChI=1S/C41H35F2N7O4/c42-31-16-24(20-44)4-5-27(31)23-54-37-3-1-2-33(47-37)25-8-13-49(14-9-25)22-36-46-34-17-26(6-7-35(34)50(36)21-29-10-15-53-29)39(51)45-28-18-30-38(32(43)19-28)48-40(52)41(30)11-12-41/h1-8,16-19,29H,9-15,21-23H2,(H,45,51)(H,48,52)/t29-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 727.77 g/mol, XLogP of 6.47, 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]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).