N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide

C84H63Cl3F9N15O4 — CID 135215798

IUPACN-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide
SMILESCc1cc2ncn(CC(=O)NC(Cc3cc(F)c(-c4cnc(C(Cc5cc(F)cc(F)c5)NC(=O)Cn5nc(C(F)(F)F)c6c5CCCC6)c(-c5ccc(Cl)cc5)n4)c(F)c3)c3ncc(-c4c(F)cc(CC(NC(=O)CC5C=Nc6ccc(O)nc65)c5nccnc5-c5ccc(Cl)cc5)cc4F)nc3-c3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C84H63Cl3F9N15O4/c1-42-23-62-69(24-43(42)2)110(41-102-62)39-72(114)104-65(33-46-29-59(92)75(60(93)30-46)66-37-100-81(78(106-66)48-9-15-52(86)16-10-48)64(31-44-25-54(88)35-55(89)26-44)105-73(115)40-111-68-6-4-3-5-56(68)83(109-111)84(94,95)96)82-79(49-11-17-53(87)18-12-49)107-67(38-101-82)74-57(90)27-45(28-58(74)91)32-63(80-77(97-21-22-98-80)47-7-13-51(85)14-8-47)103-71(113)34-50-36-99-61-19-20-70(112)108-76(50)61/h7-30,35-38,41,50,63-65H,3-6,31-34,39-40H2,1-2H3,(H,103,113)(H,104,114)(H,105,115)(H,108,112)
InChIKeyDLBCURYMNRCSSY-UHFFFAOYSA-N
MW1623.87 g/mol
LogP17.84
Rot. Bonds23

About N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide

N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide (PubChem CID 135215798) has the molecular formula C84H63Cl3F9N15O4 and a molecular weight of 1623.87 g/mol. Its IUPAC name is N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide
PubChem CID135215798
Molecular FormulaC84H63Cl3F9N15O4
Molecular Weight1623.87 g/mol
Exact Mass1621.41
IUPAC NameN-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide
SMILESCc1cc2ncn(CC(=O)NC(Cc3cc(F)c(-c4cnc(C(Cc5cc(F)cc(F)c5)NC(=O)Cn5nc(C(F)(F)F)c6c5CCCC6)c(-c5ccc(Cl)cc5)n4)c(F)c3)c3ncc(-c4c(F)cc(CC(NC(=O)CC5C=Nc6ccc(O)nc65)c5nccnc5-c5ccc(Cl)cc5)cc4F)nc3-c3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C84H63Cl3F9N15O4/c1-42-23-62-69(24-43(42)2)110(41-102-62)39-72(114)104-65(33-46-29-59(92)75(60(93)30-46)66-37-100-81(78(106-66)48-9-15-52(86)16-10-48)64(31-44-25-54(88)35-55(89)26-44)105-73(115)40-111-68-6-4-3-5-56(68)83(109-111)84(94,95)96)82-79(49-11-17-53(87)18-12-49)107-67(38-101-82)74-57(90)27-45(28-58(74)91)32-63(80-77(97-21-22-98-80)47-7-13-51(85)14-8-47)103-71(113)34-50-36-99-61-19-20-70(112)108-76(50)61/h7-30,35-38,41,50,63-65H,3-6,31-34,39-40H2,1-2H3,(H,103,113)(H,104,114)(H,105,115)(H,108,112)
InChIKeyDLBCURYMNRCSSY-UHFFFAOYSA-N
XLogP17.84
TPSA245.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001623.87
LogP ≤ 517.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide?
The IUPAC name of N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide (CID 135215798) is N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide.
What is the SMILES notation for N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide?
The canonical SMILES for N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide is Cc1cc2ncn(CC(=O)NC(Cc3cc(F)c(-c4cnc(C(Cc5cc(F)cc(F)c5)NC(=O)Cn5nc(C(F)(F)F)c6c5CCCC6)c(-c5ccc(Cl)cc5)n4)c(F)c3)c3ncc(-c4c(F)cc(CC(NC(=O)CC5C=Nc6ccc(O)nc65)c5nccnc5-c5ccc(Cl)cc5)cc4F)nc3-c3ccc(Cl)cc3)c2cc1C.
What is the InChIKey of N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide?
The InChIKey is DLBCURYMNRCSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H63Cl3F9N15O4/c1-42-23-62-69(24-43(42)2)110(41-102-62)39-72(114)104-65(33-46-29-59(92)75(60(93)30-46)66-37-100-81(78(106-66)48-9-15-52(86)16-10-48)64(31-44-25-54(88)35-55(89)26-44)105-73(115)40-111-68-6-4-3-5-56(68)83(109-111)84(94,95)96)82-79(49-11-17-53(87)18-12-49)107-67(38-101-82)74-57(90)27-45(28-58(74)91)32-63(80-77(97-21-22-98-80)47-7-13-51(85)14-8-47)103-71(113)34-50-36-99-61-19-20-70(112)108-76(50)61/h7-30,35-38,41,50,63-65H,3-6,31-34,39-40H2,1-2H3,(H,103,113)(H,104,114)(H,105,115)(H,108,112).
What are the key properties of N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide?
N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide has a molecular weight of 1623.87 g/mol, XLogP of 17.84, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(4-chlorophenyl)-5-[2-[4-[6-(4-chlorophenyl)-5-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]pyrazin-2-yl]-3,5-difluorophenyl]-1-[3-(4-chlorophenyl)pyrazin-2-yl]ethyl]-2-(5-hydroxy-3H-pyrrolo[3,2-b]pyridin-3-yl)acetamide is sourced from PubChem (CID 135215798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).