2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide

C62H54Cl4FN9O4 — CID 145097944

IUPAC2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc(OCC(F)CC(C)(O)c5cncc(-c6cc(Cl)c(C(=O)NCC(c7ccccc7)c7nc8cc(C)c(C)cc8[nH]7)c(Cl)c6)c5)nc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C62H54Cl4FN9O4/c1-33-16-51-52(17-34(33)2)74-57(73-51)45(37-12-8-6-9-13-37)30-69-59(77)55-47(63)21-39(22-48(55)64)41-20-43(29-68-26-41)62(5,79)25-44(67)32-80-61-71-27-42(28-72-61)40-23-49(65)56(50(66)24-40)60(78)70-31-46(38-14-10-7-11-15-38)58-75-53-18-35(3)36(4)19-54(53)76-58/h6-24,26-29,44-46,79H,25,30-32H2,1-5H3,(H,69,77)(H,70,78)(H,73,74)(H,75,76)
InChIKeyWQCHXBBIAPIPMN-UHFFFAOYSA-N
MW1149.98 g/mol
LogP13.94
Rot. Bonds18

About 2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide

2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide (PubChem CID 145097944) has the molecular formula C62H54Cl4FN9O4 and a molecular weight of 1149.98 g/mol. Its IUPAC name is 2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide
PubChem CID145097944
Molecular FormulaC62H54Cl4FN9O4
Molecular Weight1149.98 g/mol
Exact Mass1147.30
IUPAC Name2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc(OCC(F)CC(C)(O)c5cncc(-c6cc(Cl)c(C(=O)NCC(c7ccccc7)c7nc8cc(C)c(C)cc8[nH]7)c(Cl)c6)c5)nc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C62H54Cl4FN9O4/c1-33-16-51-52(17-34(33)2)74-57(73-51)45(37-12-8-6-9-13-37)30-69-59(77)55-47(63)21-39(22-48(55)64)41-20-43(29-68-26-41)62(5,79)25-44(67)32-80-61-71-27-42(28-72-61)40-23-49(65)56(50(66)24-40)60(78)70-31-46(38-14-10-7-11-15-38)58-75-53-18-35(3)36(4)19-54(53)76-58/h6-24,26-29,44-46,79H,25,30-32H2,1-5H3,(H,69,77)(H,70,78)(H,73,74)(H,75,76)
InChIKeyWQCHXBBIAPIPMN-UHFFFAOYSA-N
XLogP13.94
TPSA183.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.98
LogP ≤ 513.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide?
The IUPAC name of 2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide (CID 145097944) is 2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide.
What is the SMILES notation for 2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide?
The canonical SMILES for 2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide is Cc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc(OCC(F)CC(C)(O)c5cncc(-c6cc(Cl)c(C(=O)NCC(c7ccccc7)c7nc8cc(C)c(C)cc8[nH]7)c(Cl)c6)c5)nc4)cc3Cl)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of 2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide?
The InChIKey is WQCHXBBIAPIPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54Cl4FN9O4/c1-33-16-51-52(17-34(33)2)74-57(73-51)45(37-12-8-6-9-13-37)30-69-59(77)55-47(63)21-39(22-48(55)64)41-20-43(29-68-26-41)62(5,79)25-44(67)32-80-61-71-27-42(28-72-61)40-23-49(65)56(50(66)24-40)60(78)70-31-46(38-14-10-7-11-15-38)58-75-53-18-35(3)36(4)19-54(53)76-58/h6-24,26-29,44-46,79H,25,30-32H2,1-5H3,(H,69,77)(H,70,78)(H,73,74)(H,75,76).
What are the key properties of 2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide?
2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide has a molecular weight of 1149.98 g/mol, XLogP of 13.94, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[5-[5-[5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyrimidin-2-yl]oxy-4-fluoro-2-hydroxypentan-2-yl]-3-pyridinyl]-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]benzamide is sourced from PubChem (CID 145097944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).