6-amino-N-[4-[4-[3-[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]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide

C62H64Cl3F2N9O10 — CID 146476963

IUPAC6-amino-N-[4-[4-[3-[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]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(CCOCCOCCC(=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/C62H64Cl3F2N9O10/c1-37(2)85-50-34-46(82-4)17-18-47(50)59-71-56(39-5-11-43(63)12-6-39)57(40-7-13-44(64)14-8-40)76(59)62(81)75-27-24-73(53(78)36-75)28-30-84-32-31-83-29-21-52(77)72-22-25-74(26-23-72)61(80)41-9-15-45(16-10-41)70-60(79)42-33-51(58(68)69-35-42)86-38(3)54-49(66)20-19-48(65)55(54)67/h5-20,33-35,37-38,56-57H,21-32,36H2,1-4H3,(H2,68,69)(H,70,79)/t38-,56+,57-/m1/s1
InChIKeyLDLXVVZCRVRNSB-OBCVSXJISA-N
MW1239.60 g/mol
LogP10.31
Rot. Bonds21

About 6-amino-N-[4-[4-[3-[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]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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (PubChem CID 146476963) has the molecular formula C62H64Cl3F2N9O10 and a molecular weight of 1239.60 g/mol. Its IUPAC name is 6-amino-N-[4-[4-[3-[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]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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
PubChem CID146476963
Molecular FormulaC62H64Cl3F2N9O10
Molecular Weight1239.60 g/mol
Exact Mass1237.38
IUPAC Name6-amino-N-[4-[4-[3-[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]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(CCOCCOCCC(=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/C62H64Cl3F2N9O10/c1-37(2)85-50-34-46(82-4)17-18-47(50)59-71-56(39-5-11-43(63)12-6-39)57(40-7-13-44(64)14-8-40)76(59)62(81)75-27-24-73(53(78)36-75)28-30-84-32-31-83-29-21-52(77)72-22-25-74(26-23-72)61(80)41-9-15-45(16-10-41)70-60(79)42-33-51(58(68)69-35-42)86-38(3)54-49(66)20-19-48(65)55(54)67/h5-20,33-35,37-38,56-57H,21-32,36H2,1-4H3,(H2,68,69)(H,70,79)/t38-,56+,57-/m1/s1
InChIKeyLDLXVVZCRVRNSB-OBCVSXJISA-N
XLogP10.31
TPSA211.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.60
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]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-[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]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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (CID 146476963) is 6-amino-N-[4-[4-[3-[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]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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]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(CCOCCOCCC(=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-[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]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is LDLXVVZCRVRNSB-OBCVSXJISA-N. The full InChI is InChI=1S/C62H64Cl3F2N9O10/c1-37(2)85-50-34-46(82-4)17-18-47(50)59-71-56(39-5-11-43(63)12-6-39)57(40-7-13-44(64)14-8-40)76(59)62(81)75-27-24-73(53(78)36-75)28-30-84-32-31-83-29-21-52(77)72-22-25-74(26-23-72)61(80)41-9-15-45(16-10-41)70-60(79)42-33-51(58(68)69-35-42)86-38(3)54-49(66)20-19-48(65)55(54)67/h5-20,33-35,37-38,56-57H,21-32,36H2,1-4H3,(H2,68,69)(H,70,79)/t38-,56+,57-/m1/s1.
What are the key properties of 6-amino-N-[4-[4-[3-[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]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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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 1239.60 g/mol, XLogP of 10.31, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[4-[4-[3-[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]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 146476963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).