2-[[4-[6-[(4-chloro-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

C40H38ClFN6O4 — CID 168678439

IUPAC2-[[4-[6-[(4-chloro-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
SMILESO=C(Nc1ccc2c(c1)C1(CC1)C(=O)N2)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C40H38ClFN6O4/c41-27-6-4-26(31(42)19-27)23-52-37-3-1-2-32(45-37)24-10-15-47(16-11-24)22-36-44-34-18-25(5-9-35(34)48(36)21-29-12-17-51-29)38(49)43-28-7-8-33-30(20-28)40(13-14-40)39(50)46-33/h1-9,18-20,24,29H,10-17,21-23H2,(H,43,49)(H,46,50)/t29-/m0/s1
InChIKeyBOBKSIBETXNXLA-LJAQVGFWSA-N
MW721.23 g/mol
LogP7.21
Rot. Bonds10

About 2-[[4-[6-[(4-chloro-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-chloro-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 168678439) has the molecular formula C40H38ClFN6O4 and a molecular weight of 721.23 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-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-chloro-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 CID168678439
Molecular FormulaC40H38ClFN6O4
Molecular Weight721.23 g/mol
Exact Mass720.26
IUPAC Name2-[[4-[6-[(4-chloro-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
SMILESO=C(Nc1ccc2c(c1)C1(CC1)C(=O)N2)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C40H38ClFN6O4/c41-27-6-4-26(31(42)19-27)23-52-37-3-1-2-32(45-37)24-10-15-47(16-11-24)22-36-44-34-18-25(5-9-35(34)48(36)21-29-12-17-51-29)38(49)43-28-7-8-33-30(20-28)40(13-14-40)39(50)46-33/h1-9,18-20,24,29H,10-17,21-23H2,(H,43,49)(H,46,50)/t29-/m0/s1
InChIKeyBOBKSIBETXNXLA-LJAQVGFWSA-N
XLogP7.21
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.23
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-chloro-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

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

Launch Full Analysis

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 100
CID 168678453

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-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-chloro-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 168678439) is 2-[[4-[6-[(4-chloro-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-chloro-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-chloro-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 O=C(Nc1ccc2c(c1)C1(CC1)C(=O)N2)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-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 BOBKSIBETXNXLA-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H38ClFN6O4/c41-27-6-4-26(31(42)19-27)23-52-37-3-1-2-32(45-37)24-10-15-47(16-11-24)22-36-44-34-18-25(5-9-35(34)48(36)21-29-12-17-51-29)38(49)43-28-7-8-33-30(20-28)40(13-14-40)39(50)46-33/h1-9,18-20,24,29H,10-17,21-23H2,(H,43,49)(H,46,50)/t29-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-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-chloro-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 721.23 g/mol, XLogP of 7.21, 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]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).