(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C62H87F5N8O12 — CID 176953859

IUPAC(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nc2c(n1C1CC3CCC(C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)CCN(C(=O)CCCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn1)C2
InChIInChI=1S/C62H87F5N8O12/c1-45-68-56-44-72(20-16-57(56)75(45)52-41-50-11-12-51(42-52)74(50)21-15-55(46-7-3-2-4-8-46)69-61(78)47-13-18-62(66,67)19-14-47)58(76)10-6-5-9-49-43-73(71-70-49)22-24-80-26-28-82-30-32-84-34-36-86-38-37-85-35-33-83-31-29-81-27-25-79-23-17-59(77)87-60-53(64)39-48(63)40-54(60)65/h2-4,7-8,39-40,43,47,50-52,55H,5-6,9-38,41-42,44H2,1H3,(H,69,78)/t50?,51?,52?,55-/m0/s1
InChIKeyQJRWMYYDXGEMJP-FDPAIHKXSA-N
MW1231.41 g/mol
LogP7.87
Rot. Bonds40

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953859) has the molecular formula C62H87F5N8O12 and a molecular weight of 1231.41 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID176953859
Molecular FormulaC62H87F5N8O12
Molecular Weight1231.41 g/mol
Exact Mass1230.64
IUPAC Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nc2c(n1C1CC3CCC(C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)CCN(C(=O)CCCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn1)C2
InChIInChI=1S/C62H87F5N8O12/c1-45-68-56-44-72(20-16-57(56)75(45)52-41-50-11-12-51(42-52)74(50)21-15-55(46-7-3-2-4-8-46)69-61(78)47-13-18-62(66,67)19-14-47)58(76)10-6-5-9-49-43-73(71-70-49)22-24-80-26-28-82-30-32-84-34-36-86-38-37-85-35-33-83-31-29-81-27-25-79-23-17-59(77)87-60-53(64)39-48(63)40-54(60)65/h2-4,7-8,39-40,43,47,50-52,55H,5-6,9-38,41-42,44H2,1H3,(H,69,78)/t50?,51?,52?,55-/m0/s1
InChIKeyQJRWMYYDXGEMJP-FDPAIHKXSA-N
XLogP7.87
TPSA201.32 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.41
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate 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-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953859) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nc2c(n1C1CC3CCC(C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)CCN(C(=O)CCCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn1)C2.
What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is QJRWMYYDXGEMJP-FDPAIHKXSA-N. The full InChI is InChI=1S/C62H87F5N8O12/c1-45-68-56-44-72(20-16-57(56)75(45)52-41-50-11-12-51(42-52)74(50)21-15-55(46-7-3-2-4-8-46)69-61(78)47-13-18-62(66,67)19-14-47)58(76)10-6-5-9-49-43-73(71-70-49)22-24-80-26-28-82-30-32-84-34-36-86-38-37-85-35-33-83-31-29-81-27-25-79-23-17-59(77)87-60-53(64)39-48(63)40-54(60)65/h2-4,7-8,39-40,43,47,50-52,55H,5-6,9-38,41-42,44H2,1H3,(H,69,78)/t50?,51?,52?,55-/m0/s1.
What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1231.41 g/mol, XLogP of 7.87, 40 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).