ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate

C32H32Cl2F2N4O3 — CID 53357227

IUPACethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)nc1
InChIInChI=1S/C32H32Cl2F2N4O3/c1-5-43-30(42)18-9-11-20(38-15-18)16-39-29(41)28-26(21-7-6-8-23(34)27(21)36)32(17-37,25(40-28)14-31(2,3)4)22-12-10-19(33)13-24(22)35/h6-13,15,25-26,28,40H,5,14,16H2,1-4H3,(H,39,41)/t25-,26-,28+,32-/m0/s1
InChIKeyKIJUIWGTZHWGCP-ULWUHOHFSA-N
MW629.54 g/mol
LogP6.48
Rot. Bonds8

About ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate

ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate (PubChem CID 53357227) has the molecular formula C32H32Cl2F2N4O3 and a molecular weight of 629.54 g/mol. Its IUPAC name is ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
PubChem CID53357227
Molecular FormulaC32H32Cl2F2N4O3
Molecular Weight629.54 g/mol
Exact Mass628.18
IUPAC Nameethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)nc1
InChIInChI=1S/C32H32Cl2F2N4O3/c1-5-43-30(42)18-9-11-20(38-15-18)16-39-29(41)28-26(21-7-6-8-23(34)27(21)36)32(17-37,25(40-28)14-31(2,3)4)22-12-10-19(33)13-24(22)35/h6-13,15,25-26,28,40H,5,14,16H2,1-4H3,(H,39,41)/t25-,26-,28+,32-/m0/s1
InChIKeyKIJUIWGTZHWGCP-ULWUHOHFSA-N
XLogP6.48
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.54
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate (CID 53357227) is ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)nc1.
What is the InChIKey of ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is KIJUIWGTZHWGCP-ULWUHOHFSA-N. The full InChI is InChI=1S/C32H32Cl2F2N4O3/c1-5-43-30(42)18-9-11-20(38-15-18)16-39-29(41)28-26(21-7-6-8-23(34)27(21)36)32(17-37,25(40-28)14-31(2,3)4)22-12-10-19(33)13-24(22)35/h6-13,15,25-26,28,40H,5,14,16H2,1-4H3,(H,39,41)/t25-,26-,28+,32-/m0/s1.
What are the key properties of ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 629.54 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 53357227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).