2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide

C55H41F3N18O2S4 — CID 142401357

IUPAC2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
SMILESCn1ccnc1-n1c(SCc2cc(-c3ccc4nc(SCc5cccc(NC(=O)C(F)(F)Oc6ccccc6)n5)n(-c5nccn5C)c4c3)ccn2)nc2ccc(-c3cnc(CSc4nc5ccc(F)cc5n4-c4nnnn4C)s3)cc21
InChIInChI=1S/C55H41F3N18O2S4/c1-71-22-20-60-49(71)74-42-25-32(12-15-39(42)64-52(74)79-29-36-8-7-11-46(63-36)67-48(77)55(57,58)78-38-9-5-4-6-10-38)33-18-19-59-37(24-33)30-80-53-65-40-16-13-34(26-43(40)75(53)50-61-21-23-72(50)2)45-28-62-47(82-45)31-81-54-66-41-17-14-35(56)27-44(41)76(54)51-68-69-70-73(51)3/h4-28H,29-31H2,1-3H3,(H,63,67,77)
InChIKeyZWRCXCXGFCXIAB-UHFFFAOYSA-N
MW1171.32 g/mol
LogP10.90
Rot. Bonds18

About 2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide

2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide (PubChem CID 142401357) has the molecular formula C55H41F3N18O2S4 and a molecular weight of 1171.32 g/mol. Its IUPAC name is 2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
PubChem CID142401357
Molecular FormulaC55H41F3N18O2S4
Molecular Weight1171.32 g/mol
Exact Mass1170.25
IUPAC Name2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
SMILESCn1ccnc1-n1c(SCc2cc(-c3ccc4nc(SCc5cccc(NC(=O)C(F)(F)Oc6ccccc6)n5)n(-c5nccn5C)c4c3)ccn2)nc2ccc(-c3cnc(CSc4nc5ccc(F)cc5n4-c4nnnn4C)s3)cc21
InChIInChI=1S/C55H41F3N18O2S4/c1-71-22-20-60-49(71)74-42-25-32(12-15-39(42)64-52(74)79-29-36-8-7-11-46(63-36)67-48(77)55(57,58)78-38-9-5-4-6-10-38)33-18-19-59-37(24-33)30-80-53-65-40-16-13-34(26-43(40)75(53)50-61-21-23-72(50)2)45-28-62-47(82-45)31-81-54-66-41-17-14-35(56)27-44(41)76(54)51-68-69-70-73(51)3/h4-28H,29-31H2,1-3H3,(H,63,67,77)
InChIKeyZWRCXCXGFCXIAB-UHFFFAOYSA-N
XLogP10.90
TPSA209.70 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.32
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze 2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide 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

N-[6-[[6-[3-[1,1-difluoro-2-[[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]pyridin-2-yl]amino]-2-oxoethoxy]phenyl]-1-pyridin-2-ylbenzimidazol-2-yl]oxymethyl]pyridin-2-yl]-2,2-difluoro-2-phenoxyacetamide
CID 132022157
2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]pyridin-2-yl]benzimidazol-2-yl]sulfanylmethyl]pyridin-2-yl]acetamide
CID 135230180
N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]pyridin-3-yl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide
CID 135230181
2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]pyridin-3-yl]benzimidazol-2-yl]sulfanylmethyl]pyridin-2-yl]acetamide
CID 142401331
2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[(5-phenylpyrrolo[3,2-d]triazin-6-yl)oxymethyl]-2-pyridinyl]propanamide;2,2-difluoro-N-[6-[(7-phenylpyrrolo[2,3-d]triazin-6-yl)oxymethyl]-2-pyridinyl]propanamide;2,2-difluoro-N-[4-[(5-phenylpyrrolo[3,2-d]triazin-6-yl)oxymethyl]-1,3-thiazol-2-yl]propanamide;2,2-difluoro-N-[4-[(7-phenylpyrrolo[2,3-d]triazin-6-yl)oxymethyl]-1,3-thiazol-2-yl]propanamide;N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetamide
CID 159324249
2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide;2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide;2,2-difluoro-N-[4-[(4-phenylimidazo[2,1-e]tetrazol-5-yl)oxymethyl]-1,3-thiazol-2-yl]propanamide;2,2-difluoro-N-[4-[(5-phenyl-7H-pyrrolo[2,1-e]tetrazol-6-yl)oxymethyl]-1,3-thiazol-2-yl]propanamide;2,2-difluoro-N-[6-[(5-phenyltetrazolo[1,5-a]pyridin-6-yl)oxymethyl]-2-pyridinyl]propanamide;2,2-difluoro-N-[4-[(5-phenyltetrazolo[1,5-a]pyridin-6-yl)oxymethyl]-1,3-thiazol-2-yl]propanamide
CID 160301675
2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide
CID 162570314
1,2-dimethylimidazole;3,5-dimethyl-1,2,4-oxadiazole;6-fluoro-2-methyl-1H-benzimidazole;methane;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;molecular hydrogen
CID 159025918
2-[(4-ethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1-(1-methyltetrazol-5-yl)benzimidazole;2-[(4-ethyl-2-pyridinyl)methylsulfanyl]-1-(1-methyltetrazol-5-yl)benzimidazole;2-fluoro-N-[6-[[6-iodo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanamide;1-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-3-phenoxypropan-2-one;2-[[6-(1-methoxyethenyl)-2-pyridinyl]methylsulfanyl]-1-(3-methyl-2-pyridinyl)benzimidazole;1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazole
CID 159368030
1,2-dimethylimidazole;3,5-dimethyl-1,2,4-oxadiazole;6-fluoro-2-methyl-1H-benzimidazole;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-indole;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;molecular hydrogen
CID 160061918

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The IUPAC name of 2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide (CID 142401357) is 2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide.
What is the SMILES notation for 2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The canonical SMILES for 2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide is Cn1ccnc1-n1c(SCc2cc(-c3ccc4nc(SCc5cccc(NC(=O)C(F)(F)Oc6ccccc6)n5)n(-c5nccn5C)c4c3)ccn2)nc2ccc(-c3cnc(CSc4nc5ccc(F)cc5n4-c4nnnn4C)s3)cc21.
What is the InChIKey of 2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The InChIKey is ZWRCXCXGFCXIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41F3N18O2S4/c1-71-22-20-60-49(71)74-42-25-32(12-15-39(42)64-52(74)79-29-36-8-7-11-46(63-36)67-48(77)55(57,58)78-38-9-5-4-6-10-38)33-18-19-59-37(24-33)30-80-53-65-40-16-13-34(26-43(40)75(53)50-61-21-23-72(50)2)45-28-62-47(82-45)31-81-54-66-41-17-14-35(56)27-44(41)76(54)51-68-69-70-73(51)3/h4-28H,29-31H2,1-3H3,(H,63,67,77).
What are the key properties of 2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide has a molecular weight of 1171.32 g/mol, XLogP of 10.90, 18 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[6-[[6-[2-[[6-[2-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-5-yl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-4-pyridinyl]-1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide is sourced from PubChem (CID 142401357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).