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]pyridine-2-carboxylate

C30H28Cl2F2N4O3 — CID 53358819

IUPACmethyl 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]pyridine-2-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)cn1
InChIInChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)13-23-30(15-35,19-10-8-16(31)12-21(19)33)24(18-6-5-7-20(32)25(18)34)26(38-23)27(39)37-17-9-11-22(36-14-17)28(40)41-4/h5-12,14,23-24,26,38H,13H2,1-4H3,(H,37,39)/t23-,24-,26+,30-/m0/s1
InChIKeyWSZGNXSYFRNPPL-FQFMIMTMSA-N
MW601.48 g/mol
LogP6.41
Rot. Bonds6

About 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]pyridine-2-carboxylate

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]pyridine-2-carboxylate (PubChem CID 53358819) has the molecular formula C30H28Cl2F2N4O3 and a molecular weight of 601.48 g/mol. Its IUPAC name is 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]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 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]pyridine-2-carboxylate
PubChem CID53358819
Molecular FormulaC30H28Cl2F2N4O3
Molecular Weight601.48 g/mol
Exact Mass600.15
IUPAC Namemethyl 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]pyridine-2-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)cn1
InChIInChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)13-23-30(15-35,19-10-8-16(31)12-21(19)33)24(18-6-5-7-20(32)25(18)34)26(38-23)27(39)37-17-9-11-22(36-14-17)28(40)41-4/h5-12,14,23-24,26,38H,13H2,1-4H3,(H,37,39)/t23-,24-,26+,30-/m0/s1
InChIKeyWSZGNXSYFRNPPL-FQFMIMTMSA-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 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]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]pyridine-2-carboxylate?
The IUPAC name of 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]pyridine-2-carboxylate (CID 53358819) is 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]pyridine-2-carboxylate.
What is the SMILES notation for 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]pyridine-2-carboxylate?
The canonical SMILES for 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]pyridine-2-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)cn1.
What is the InChIKey of 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]pyridine-2-carboxylate?
The InChIKey is WSZGNXSYFRNPPL-FQFMIMTMSA-N. The full InChI is InChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)13-23-30(15-35,19-10-8-16(31)12-21(19)33)24(18-6-5-7-20(32)25(18)34)26(38-23)27(39)37-17-9-11-22(36-14-17)28(40)41-4/h5-12,14,23-24,26,38H,13H2,1-4H3,(H,37,39)/t23-,24-,26+,30-/m0/s1.
What are the key properties of 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]pyridine-2-carboxylate?
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]pyridine-2-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 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]pyridine-2-carboxylate is sourced from PubChem (CID 53358819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).