2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide

C68H60Cl3F3N14O9S3 — CID 162587458

IUPAC2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2C(F)(F)F)c2ncccc2Cn2cnc(S(=O)(=O)N3CC4C(C3)C4(CNC(=O)c3ccccc3Cl)c3ncccc3-c3ccc(S(=O)(=O)N4CC5C(C4)C5(CNC(=O)c4ccc(Cl)cc4Cl)c4ccccn4)nc3)c2)c1
InChIInChI=1S/C68H60Cl3F3N14O9S3/c1-84-33-58(82-38-84)99(94,95)87-29-50-51(30-87)66(50,36-80-62(89)44-11-2-4-14-47(44)68(72,73)74)60-41(10-8-22-76-60)26-85-34-59(83-39-85)100(96,97)88-31-52-53(32-88)67(52,37-81-63(90)45-12-3-5-15-54(45)70)61-43(13-9-23-77-61)40-17-20-57(78-25-40)98(92,93)86-27-48-49(28-86)65(48,56-16-6-7-21-75-56)35-79-64(91)46-19-18-42(69)24-55(46)71/h2-25,33-34,38-39,48-53H,26-32,35-37H2,1H3,(H,79,91)(H,80,89)(H,81,90)
InChIKeyWIZZHFVHRHUDLU-UHFFFAOYSA-N
MW1476.87 g/mol
LogP7.75
Rot. Bonds21

About 2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide

2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (PubChem CID 162587458) has the molecular formula C68H60Cl3F3N14O9S3 and a molecular weight of 1476.87 g/mol. Its IUPAC name is 2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
PubChem CID162587458
Molecular FormulaC68H60Cl3F3N14O9S3
Molecular Weight1476.87 g/mol
Exact Mass1474.28
IUPAC Name2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2C(F)(F)F)c2ncccc2Cn2cnc(S(=O)(=O)N3CC4C(C3)C4(CNC(=O)c3ccccc3Cl)c3ncccc3-c3ccc(S(=O)(=O)N4CC5C(C4)C5(CNC(=O)c4ccc(Cl)cc4Cl)c4ccccn4)nc3)c2)c1
InChIInChI=1S/C68H60Cl3F3N14O9S3/c1-84-33-58(82-38-84)99(94,95)87-29-50-51(30-87)66(50,36-80-62(89)44-11-2-4-14-47(44)68(72,73)74)60-41(10-8-22-76-60)26-85-34-59(83-39-85)100(96,97)88-31-52-53(32-88)67(52,37-81-63(90)45-12-3-5-15-54(45)70)61-43(13-9-23-77-61)40-17-20-57(78-25-40)98(92,93)86-27-48-49(28-86)65(48,56-16-6-7-21-75-56)35-79-64(91)46-19-18-42(69)24-55(46)71/h2-25,33-34,38-39,48-53H,26-32,35-37H2,1H3,(H,79,91)(H,80,89)(H,81,90)
InChIKeyWIZZHFVHRHUDLU-UHFFFAOYSA-N
XLogP7.75
TPSA286.64 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.87
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide 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-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (CID 162587458) is 2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide is Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2C(F)(F)F)c2ncccc2Cn2cnc(S(=O)(=O)N3CC4C(C3)C4(CNC(=O)c3ccccc3Cl)c3ncccc3-c3ccc(S(=O)(=O)N4CC5C(C4)C5(CNC(=O)c4ccc(Cl)cc4Cl)c4ccccn4)nc3)c2)c1.
What is the InChIKey of 2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The InChIKey is WIZZHFVHRHUDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60Cl3F3N14O9S3/c1-84-33-58(82-38-84)99(94,95)87-29-50-51(30-87)66(50,36-80-62(89)44-11-2-4-14-47(44)68(72,73)74)60-41(10-8-22-76-60)26-85-34-59(83-39-85)100(96,97)88-31-52-53(32-88)67(52,37-81-63(90)45-12-3-5-15-54(45)70)61-43(13-9-23-77-61)40-17-20-57(78-25-40)98(92,93)86-27-48-49(28-86)65(48,56-16-6-7-21-75-56)35-79-64(91)46-19-18-42(69)24-55(46)71/h2-25,33-34,38-39,48-53H,26-32,35-37H2,1H3,(H,79,91)(H,80,89)(H,81,90).
What are the key properties of 2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide has a molecular weight of 1476.87 g/mol, XLogP of 7.75, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[3-[[5-[2-[6-[[(2-chlorobenzoyl)amino]methyl]-3-[1-[[2-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]methyl]imidazol-4-yl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-2-pyridinyl]sulfonyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide is sourced from PubChem (CID 162587458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).