bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate

C57H58F6N10O9S2 — CID 87188892

IUPACbis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1C(=O)N(C)c1ncccc1C(OC(=O)OC(c1cccnc1N(C)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C57H58F6N10O9S2/c1-33-39(64-27-23-43(33)79-31-56(58,59)60)29-83(77)49-68-37-19-11-13-21-41(37)72(49)51(74)70(9)47-35(17-15-25-66-47)45(54(3,4)5)81-53(76)82-46(55(6,7)8)36-18-16-26-67-48(36)71(10)52(75)73-42-22-14-12-20-38(42)69-50(73)84(78)30-40-34(2)44(24-28-65-40)80-32-57(61,62)63/h11-28,45-46H,29-32H2,1-10H3
InChIKeyFVZCVFVZMRWEDC-UHFFFAOYSA-N
MW1205.27 g/mol
LogP12.32
Rot. Bonds16

About bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate

bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate (PubChem CID 87188892) has the molecular formula C57H58F6N10O9S2 and a molecular weight of 1205.27 g/mol. Its IUPAC name is bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate.

Molecular Properties

Compound Namebis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate
PubChem CID87188892
Molecular FormulaC57H58F6N10O9S2
Molecular Weight1205.27 g/mol
Exact Mass1204.37
IUPAC Namebis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1C(=O)N(C)c1ncccc1C(OC(=O)OC(c1cccnc1N(C)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C57H58F6N10O9S2/c1-33-39(64-27-23-43(33)79-31-56(58,59)60)29-83(77)49-68-37-19-11-13-21-41(37)72(49)51(74)70(9)47-35(17-15-25-66-47)45(54(3,4)5)81-53(76)82-46(55(6,7)8)36-18-16-26-67-48(36)71(10)52(75)73-42-22-14-12-20-38(42)69-50(73)84(78)30-40-34(2)44(24-28-65-40)80-32-57(61,62)63/h11-28,45-46H,29-32H2,1-10H3
InChIKeyFVZCVFVZMRWEDC-UHFFFAOYSA-N
XLogP12.32
TPSA215.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.27
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate 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 bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate?
The IUPAC name of bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate (CID 87188892) is bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate.
What is the SMILES notation for bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate?
The canonical SMILES for bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1C(=O)N(C)c1ncccc1C(OC(=O)OC(c1cccnc1N(C)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21)C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate?
The InChIKey is FVZCVFVZMRWEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58F6N10O9S2/c1-33-39(64-27-23-43(33)79-31-56(58,59)60)29-83(77)49-68-37-19-11-13-21-41(37)72(49)51(74)70(9)47-35(17-15-25-66-47)45(54(3,4)5)81-53(76)82-46(55(6,7)8)36-18-16-26-67-48(36)71(10)52(75)73-42-22-14-12-20-38(42)69-50(73)84(78)30-40-34(2)44(24-28-65-40)80-32-57(61,62)63/h11-28,45-46H,29-32H2,1-10H3.
What are the key properties of bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate?
bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate has a molecular weight of 1205.27 g/mol, XLogP of 12.32, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] carbonate is sourced from PubChem (CID 87188892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).