(3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C59H68Cl2F2N10O6 — CID 140765221

IUPAC(3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCOCCOCCOC2CCC(Nc3nccc(-c4cnn(Cc5ccccc5)c4N(C)C)n3)CC2)cc1N1C(C(N)=O)[C@@H](c2cccc(Cl)c2F)[C@@](C#N)(c2ccc(Cl)cc2F)[C@H]1CC(C)(C)C
InChIInChI=1S/C59H68Cl2F2N10O6/c1-58(2,3)33-50-59(36-64,44-21-16-39(60)32-46(44)62)51(42-13-10-14-45(61)52(42)63)53(54(65)74)73(50)48-31-38(15-22-49(48)76-6)55(75)66-25-26-77-27-28-78-29-30-79-41-19-17-40(18-20-41)69-57-67-24-23-47(70-57)43-34-68-72(56(43)71(4)5)35-37-11-8-7-9-12-37/h7-16,21-24,31-32,34,40-41,50-51,53H,17-20,25-30,33,35H2,1-6H3,(H2,65,74)(H,66,75)(H,67,69,70)/t40?,41?,50-,51-,53?,59+/m1/s1
InChIKeyYPXCTWXILIUPFI-LZNWUPMPSA-N
MW1122.16 g/mol
LogP9.97
Rot. Bonds23

About (3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 140765221) has the molecular formula C59H68Cl2F2N10O6 and a molecular weight of 1122.16 g/mol. Its IUPAC name is (3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID140765221
Molecular FormulaC59H68Cl2F2N10O6
Molecular Weight1122.16 g/mol
Exact Mass1120.47
IUPAC Name(3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCOCCOCCOC2CCC(Nc3nccc(-c4cnn(Cc5ccccc5)c4N(C)C)n3)CC2)cc1N1C(C(N)=O)[C@@H](c2cccc(Cl)c2F)[C@@](C#N)(c2ccc(Cl)cc2F)[C@H]1CC(C)(C)C
InChIInChI=1S/C59H68Cl2F2N10O6/c1-58(2,3)33-50-59(36-64,44-21-16-39(60)32-46(44)62)51(42-13-10-14-45(61)52(42)63)53(54(65)74)73(50)48-31-38(15-22-49(48)76-6)55(75)66-25-26-77-27-28-78-29-30-79-41-19-17-40(18-20-41)69-57-67-24-23-47(70-57)43-34-68-72(56(43)71(4)5)35-37-11-8-7-9-12-37/h7-16,21-24,31-32,34,40-41,50-51,53H,17-20,25-30,33,35H2,1-6H3,(H2,65,74)(H,66,75)(H,67,69,70)/t40?,41?,50-,51-,53?,59+/m1/s1
InChIKeyYPXCTWXILIUPFI-LZNWUPMPSA-N
XLogP9.97
TPSA195.01 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.16
LogP ≤ 59.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 140765221) is (3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is COc1ccc(C(=O)NCCOCCOCCOC2CCC(Nc3nccc(-c4cnn(Cc5ccccc5)c4N(C)C)n3)CC2)cc1N1C(C(N)=O)[C@@H](c2cccc(Cl)c2F)[C@@](C#N)(c2ccc(Cl)cc2F)[C@H]1CC(C)(C)C.
What is the InChIKey of (3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is YPXCTWXILIUPFI-LZNWUPMPSA-N. The full InChI is InChI=1S/C59H68Cl2F2N10O6/c1-58(2,3)33-50-59(36-64,44-21-16-39(60)32-46(44)62)51(42-13-10-14-45(61)52(42)63)53(54(65)74)73(50)48-31-38(15-22-49(48)76-6)55(75)66-25-26-77-27-28-78-29-30-79-41-19-17-40(18-20-41)69-57-67-24-23-47(70-57)43-34-68-72(56(43)71(4)5)35-37-11-8-7-9-12-37/h7-16,21-24,31-32,34,40-41,50-51,53H,17-20,25-30,33,35H2,1-6H3,(H2,65,74)(H,66,75)(H,67,69,70)/t40?,41?,50-,51-,53?,59+/m1/s1.
What are the key properties of (3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 1122.16 g/mol, XLogP of 9.97, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-1-[5-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 140765221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).