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

C41H37F2N7O4 — CID 168678478

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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(C3CCN(Cc4nc5cc(C(=O)Nc6cc(F)c7c(c6)C6(CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C41H37F2N7O4/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/h1-7,16-19,25,29H,8-15,21-23H2,(H,45,51)(H,48,52)/t29-/m0/s1
InChIKeyTYUPYZOONMJKEF-LJAQVGFWSA-N
MW729.79 g/mol
LogP6.56
Rot. Bonds10

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-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 168678478) has the molecular formula C41H37F2N7O4 and a molecular weight of 729.79 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-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 CID168678478
Molecular FormulaC41H37F2N7O4
Molecular Weight729.79 g/mol
Exact Mass729.29
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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(C3CCN(Cc4nc5cc(C(=O)Nc6cc(F)c7c(c6)C6(CC6)C(=O)N7)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C41H37F2N7O4/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/h1-7,16-19,25,29H,8-15,21-23H2,(H,45,51)(H,48,52)/t29-/m0/s1
InChIKeyTYUPYZOONMJKEF-LJAQVGFWSA-N
XLogP6.56
TPSA134.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.79
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-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 168678478) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-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]piperidin-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]piperidin-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(C3CCN(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]piperidin-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 TYUPYZOONMJKEF-LJAQVGFWSA-N. The full InChI is InChI=1S/C41H37F2N7O4/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/h1-7,16-19,25,29H,8-15,21-23H2,(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]piperidin-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]piperidin-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 729.79 g/mol, XLogP of 6.56, 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]-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 168678478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).