methyl 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]pyridine-3-carboxylate

C30H28Cl2F2N4O3 — CID 53358817

IUPACmethyl 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]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)nc1
InChIInChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)13-22-30(15-35,19-10-9-17(31)12-21(19)33)24(18-6-5-7-20(32)25(18)34)26(37-22)27(39)38-23-11-8-16(14-36-23)28(40)41-4/h5-12,14,22,24,26,37H,13H2,1-4H3,(H,36,38,39)/t22-,24-,26+,30-/m0/s1
InChIKeyMNACJEMUFOZKQE-SYRFEWCISA-N
MW601.48 g/mol
LogP6.41
Rot. Bonds6

About methyl 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]pyridine-3-carboxylate

methyl 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]pyridine-3-carboxylate (PubChem CID 53358817) has the molecular formula C30H28Cl2F2N4O3 and a molecular weight of 601.48 g/mol. Its IUPAC name is methyl 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]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 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]pyridine-3-carboxylate
PubChem CID53358817
Molecular FormulaC30H28Cl2F2N4O3
Molecular Weight601.48 g/mol
Exact Mass600.15
IUPAC Namemethyl 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]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)nc1
InChIInChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)13-22-30(15-35,19-10-9-17(31)12-21(19)33)24(18-6-5-7-20(32)25(18)34)26(37-22)27(39)38-23-11-8-16(14-36-23)28(40)41-4/h5-12,14,22,24,26,37H,13H2,1-4H3,(H,36,38,39)/t22-,24-,26+,30-/m0/s1
InChIKeyMNACJEMUFOZKQE-SYRFEWCISA-N
XLogP6.41
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.48
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 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]pyridine-3-carboxylate with MolForge

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Related Compounds

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 123662006
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]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide
CID 59249641
methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 53357494
(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249502
methyl 2-chloro-4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 67378599
4-[[(2R,3R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 126969373
4-[[(2R,3S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 140681907
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 59249454
methyl 4-[[(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoate
CID 143958843
ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 171036358
N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519
methane;methyl 5-[[[(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-2-carboxylate
CID 157101387

Frequently Asked Questions

What is the IUPAC name of methyl 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]pyridine-3-carboxylate?
The IUPAC name of methyl 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]pyridine-3-carboxylate (CID 53358817) is methyl 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]pyridine-3-carboxylate.
What is the SMILES notation for methyl 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]pyridine-3-carboxylate?
The canonical SMILES for methyl 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]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=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 methyl 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]pyridine-3-carboxylate?
The InChIKey is MNACJEMUFOZKQE-SYRFEWCISA-N. The full InChI is InChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)13-22-30(15-35,19-10-9-17(31)12-21(19)33)24(18-6-5-7-20(32)25(18)34)26(37-22)27(39)38-23-11-8-16(14-36-23)28(40)41-4/h5-12,14,22,24,26,37H,13H2,1-4H3,(H,36,38,39)/t22-,24-,26+,30-/m0/s1.
What are the key properties of methyl 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]pyridine-3-carboxylate?
methyl 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]pyridine-3-carboxylate has a molecular weight of 601.48 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]pyridine-3-carboxylate is sourced from PubChem (CID 53358817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).