6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide

C66H72Cl3F2N9O12 — CID 146476837

IUPAC6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
SMILESCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCOCCOCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)C(=O)C2)c(OC(C)C)c1
InChIInChI=1S/C66H72Cl3F2N9O12/c1-41(2)91-54-38-50(86-4)17-18-51(54)63-75-60(43-5-11-47(67)12-6-43)61(44-7-13-48(68)14-8-44)80(63)66(85)79-27-24-77(57(82)40-79)28-30-88-32-34-90-36-35-89-33-31-87-29-21-56(81)76-22-25-78(26-23-76)65(84)45-9-15-49(16-10-45)74-64(83)46-37-55(62(72)73-39-46)92-42(3)58-53(70)20-19-52(69)59(58)71/h5-20,37-39,41-42,60-61H,21-36,40H2,1-4H3,(H2,72,73)(H,74,83)/t42-,60+,61-/m1/s1
InChIKeyJSXYUZUTUQHOLB-MNVKYWHUSA-N
MW1327.71 g/mol
LogP10.34
Rot. Bonds27

About 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (PubChem CID 146476837) has the molecular formula C66H72Cl3F2N9O12 and a molecular weight of 1327.71 g/mol. Its IUPAC name is 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
PubChem CID146476837
Molecular FormulaC66H72Cl3F2N9O12
Molecular Weight1327.71 g/mol
Exact Mass1325.43
IUPAC Name6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
SMILESCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCOCCOCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)C(=O)C2)c(OC(C)C)c1
InChIInChI=1S/C66H72Cl3F2N9O12/c1-41(2)91-54-38-50(86-4)17-18-51(54)63-75-60(43-5-11-47(67)12-6-43)61(44-7-13-48(68)14-8-44)80(63)66(85)79-27-24-77(57(82)40-79)28-30-88-32-34-90-36-35-89-33-31-87-29-21-56(81)76-22-25-78(26-23-76)65(84)45-9-15-49(16-10-45)74-64(83)46-37-55(62(72)73-39-46)92-42(3)58-53(70)20-19-52(69)59(58)71/h5-20,37-39,41-42,60-61H,21-36,40H2,1-4H3,(H2,72,73)(H,74,83)/t42-,60+,61-/m1/s1
InChIKeyJSXYUZUTUQHOLB-MNVKYWHUSA-N
XLogP10.34
TPSA229.46 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.71
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (CID 146476837) is 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide is COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCOCCOCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)C(=O)C2)c(OC(C)C)c1.
What is the InChIKey of 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is JSXYUZUTUQHOLB-MNVKYWHUSA-N. The full InChI is InChI=1S/C66H72Cl3F2N9O12/c1-41(2)91-54-38-50(86-4)17-18-51(54)63-75-60(43-5-11-47(67)12-6-43)61(44-7-13-48(68)14-8-44)80(63)66(85)79-27-24-77(57(82)40-79)28-30-88-32-34-90-36-35-89-33-31-87-29-21-56(81)76-22-25-78(26-23-76)65(84)45-9-15-49(16-10-45)74-64(83)46-37-55(62(72)73-39-46)92-42(3)58-53(70)20-19-52(69)59(58)71/h5-20,37-39,41-42,60-61H,21-36,40H2,1-4H3,(H2,72,73)(H,74,83)/t42-,60+,61-/m1/s1.
What are the key properties of 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 1327.71 g/mol, XLogP of 10.34, 27 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 146476837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).