6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide

C66H74Cl3F2N9O8 — CID 146477056

IUPAC6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCOCCOCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CC1
InChIInChI=1S/C66H74Cl3F2N9O8/c1-8-87-54-40-47(64(3,4)5)15-22-51(54)60-75-65(6,45-11-16-48(67)17-12-45)66(7,46-13-18-49(68)19-14-46)80(60)63(84)79-28-26-76(27-29-79)34-36-86-38-37-85-35-25-56(81)77-30-32-78(33-31-77)62(83)43-9-20-50(21-10-43)74-61(82)44-39-55(59(72)73-41-44)88-42(2)57-53(70)24-23-52(69)58(57)71/h9-24,39-42H,8,25-38H2,1-7H3,(H2,72,73)(H,74,82)/t42-,65+,66-/m1/s1
InChIKeyWOEKKYGDKWDQOI-ZTRDIPTQSA-N
MW1265.73 g/mol
LogP12.03
Rot. Bonds20

About 6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide

6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (PubChem CID 146477056) has the molecular formula C66H74Cl3F2N9O8 and a molecular weight of 1265.73 g/mol. Its IUPAC name is 6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
PubChem CID146477056
Molecular FormulaC66H74Cl3F2N9O8
Molecular Weight1265.73 g/mol
Exact Mass1263.47
IUPAC Name6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCOCCOCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CC1
InChIInChI=1S/C66H74Cl3F2N9O8/c1-8-87-54-40-47(64(3,4)5)15-22-51(54)60-75-65(6,45-11-16-48(67)17-12-45)66(7,46-13-18-49(68)19-14-46)80(60)63(84)79-28-26-76(27-29-79)34-36-86-38-37-85-35-25-56(81)77-30-32-78(33-31-77)62(83)43-9-20-50(21-10-43)74-61(82)44-39-55(59(72)73-41-44)88-42(2)57-53(70)24-23-52(69)58(57)71/h9-24,39-42H,8,25-38H2,1-7H3,(H2,72,73)(H,74,82)/t42-,65+,66-/m1/s1
InChIKeyWOEKKYGDKWDQOI-ZTRDIPTQSA-N
XLogP12.03
TPSA184.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.73
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide 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 6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The IUPAC name of 6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (CID 146477056) is 6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCOCCOCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CC1.
What is the InChIKey of 6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is WOEKKYGDKWDQOI-ZTRDIPTQSA-N. The full InChI is InChI=1S/C66H74Cl3F2N9O8/c1-8-87-54-40-47(64(3,4)5)15-22-51(54)60-75-65(6,45-11-16-48(67)17-12-45)66(7,46-13-18-49(68)19-14-46)80(60)63(84)79-28-26-76(27-29-79)34-36-86-38-37-85-35-25-56(81)77-30-32-78(33-31-77)62(83)43-9-20-50(21-10-43)74-61(82)44-39-55(59(72)73-41-44)88-42(2)57-53(70)24-23-52(69)58(57)71/h9-24,39-42H,8,25-38H2,1-7H3,(H2,72,73)(H,74,82)/t42-,65+,66-/m1/s1.
What are the key properties of 6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 1265.73 g/mol, XLogP of 12.03, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[4-[4-[3-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 146477056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).