6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide

C68H78Cl3F2N9O6 — CID 146477055

IUPAC6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]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(CCCCCCCCC(=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/C68H78Cl3F2N9O6/c1-8-87-56-42-49(66(3,4)5)22-29-53(56)62-77-67(6,47-18-23-50(69)24-19-47)68(7,48-20-25-51(70)26-21-48)82(62)65(86)81-35-33-78(34-36-81)32-14-12-10-9-11-13-15-58(83)79-37-39-80(40-38-79)64(85)45-16-27-52(28-17-45)76-63(84)46-41-57(61(74)75-43-46)88-44(2)59-55(72)31-30-54(71)60(59)73/h16-31,41-44H,8-15,32-40H2,1-7H3,(H2,74,75)(H,76,84)/t44-,67+,68-/m1/s1
InChIKeyNWEKGWPYBRPEFB-YDJZHRAKSA-N
MW1261.78 g/mol
LogP14.34
Rot. Bonds20

About 6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide

6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (PubChem CID 146477055) has the molecular formula C68H78Cl3F2N9O6 and a molecular weight of 1261.78 g/mol. Its IUPAC name is 6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
PubChem CID146477055
Molecular FormulaC68H78Cl3F2N9O6
Molecular Weight1261.78 g/mol
Exact Mass1259.51
IUPAC Name6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]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(CCCCCCCCC(=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/C68H78Cl3F2N9O6/c1-8-87-56-42-49(66(3,4)5)22-29-53(56)62-77-67(6,47-18-23-50(69)24-19-47)68(7,48-20-25-51(70)26-21-48)82(62)65(86)81-35-33-78(34-36-81)32-14-12-10-9-11-13-15-58(83)79-37-39-80(40-38-79)64(85)45-16-27-52(28-17-45)76-63(84)46-41-57(61(74)75-43-46)88-44(2)59-55(72)31-30-54(71)60(59)73/h16-31,41-44H,8-15,32-40H2,1-7H3,(H2,74,75)(H,76,84)/t44-,67+,68-/m1/s1
InChIKeyNWEKGWPYBRPEFB-YDJZHRAKSA-N
XLogP14.34
TPSA166.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.78
LogP ≤ 514.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]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-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (CID 146477055) is 6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]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-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]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-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]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(CCCCCCCCC(=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-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is NWEKGWPYBRPEFB-YDJZHRAKSA-N. The full InChI is InChI=1S/C68H78Cl3F2N9O6/c1-8-87-56-42-49(66(3,4)5)22-29-53(56)62-77-67(6,47-18-23-50(69)24-19-47)68(7,48-20-25-51(70)26-21-48)82(62)65(86)81-35-33-78(34-36-81)32-14-12-10-9-11-13-15-58(83)79-37-39-80(40-38-79)64(85)45-16-27-52(28-17-45)76-63(84)46-41-57(61(74)75-43-46)88-44(2)59-55(72)31-30-54(71)60(59)73/h16-31,41-44H,8-15,32-40H2,1-7H3,(H2,74,75)(H,76,84)/t44-,67+,68-/m1/s1.
What are the key properties of 6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 1261.78 g/mol, XLogP of 14.34, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[4-[4-[9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 146477055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).