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

C61H72Cl2F2N10O7 — CID 167039982

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

(3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]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 167039982) has the molecular formula C61H72Cl2F2N10O7 and a molecular weight of 1166.21 g/mol. Its IUPAC name is (3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]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: (3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]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: 167039982
• Molecular Formula: C61H72Cl2F2N10O7
• Molecular Weight: 1166.21 g/mol
• Exact Mass: 1164.49
• IUPAC Name: (3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: COc1cc(C(=O)NCCOCCOCCOCCOC2CCC(Nc3nccc(-c4cnn(Cc5ccccc5)c4N(C)C)n3)CC2)ccc1NC(=O)C1NC(CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C61H72Cl2F2N10O7/c1-60(2,3)35-52-61(38-66,46-21-16-41(62)34-48(46)64)53(44-13-10-14-47(63)54(44)65)55(73-52)57(77)71-50-22-15-40(33-51(50)78-6)56(76)67-25-26-79-27-28-80-29-30-81-31-32-82-43-19-17-42(18-20-43)70-59-68-24-23-49(72-59)45-36-69-75(58(45)74(4)5)37-39-11-8-7-9-12-39/h7-16,21-24,33-34,36,42-43,52-53,55,73H,17-20,25-32,35,37H2,1-6H3,(H,67,76)(H,71,77)(H,68,70,72)/t42?,43?,52?,53-,55?,61-/m0/s1
• InChIKey: DKTUMSOJGWYNPU-RIRMKYHGSA-N
• XLogP: 10.23
• TPSA: 199.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.21
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]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 (3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 167039982) is (3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]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 (3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]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 (3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is COc1cc(C(=O)NCCOCCOCCOCCOC2CCC(Nc3nccc(-c4cnn(Cc5ccccc5)c4N(C)C)n3)CC2)ccc1NC(=O)C1NC(CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of (3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]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 DKTUMSOJGWYNPU-RIRMKYHGSA-N. The full InChI is InChI=1S/C61H72Cl2F2N10O7/c1-60(2,3)35-52-61(38-66,46-21-16-41(62)34-48(46)64)53(44-13-10-14-47(63)54(44)65)55(73-52)57(77)71-50-22-15-40(33-51(50)78-6)56(76)67-25-26-79-27-28-80-29-30-81-31-32-82-43-19-17-42(18-20-43)70-59-68-24-23-49(72-59)45-36-69-75(58(45)74(4)5)37-39-11-8-7-9-12-39/h7-16,21-24,33-34,36,42-43,52-53,55,73H,17-20,25-32,35,37H2,1-6H3,(H,67,76)(H,71,77)(H,68,70,72)/t42?,43?,52?,53-,55?,61-/m0/s1.

What are the key properties of (3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

(3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]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 1166.21 g/mol, XLogP of 10.23, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]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 167039982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).