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

C31H30Cl2F2N4O3 — CID 53357225

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]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cn1
InChIInChI=1S/C31H30Cl2F2N4O3/c1-30(2,3)13-24-31(16-36,20-10-9-18(32)12-22(20)34)25(19-6-5-7-21(33)26(19)35)27(39-24)28(40)38-15-17-8-11-23(37-14-17)29(41)42-4/h5-12,14,24-25,27,39H,13,15H2,1-4H3,(H,38,40)/t24-,25-,27+,31-/m0/s1
InChIKeyOOPKMKFAIHKGAJ-LJQIRTBHSA-N
MW615.51 g/mol
LogP6.09
Rot. Bonds7

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]methyl]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]methyl]pyridine-2-carboxylate (PubChem CID 53357225) has the molecular formula C31H30Cl2F2N4O3 and a molecular weight of 615.51 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]methyl]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]methyl]pyridine-2-carboxylate
PubChem CID53357225
Molecular FormulaC31H30Cl2F2N4O3
Molecular Weight615.51 g/mol
Exact Mass614.17
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]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cn1
InChIInChI=1S/C31H30Cl2F2N4O3/c1-30(2,3)13-24-31(16-36,20-10-9-18(32)12-22(20)34)25(19-6-5-7-21(33)26(19)35)27(39-24)28(40)38-15-17-8-11-23(37-14-17)29(41)42-4/h5-12,14,24-25,27,39H,13,15H2,1-4H3,(H,38,40)/t24-,25-,27+,31-/m0/s1
InChIKeyOOPKMKFAIHKGAJ-LJQIRTBHSA-N
XLogP6.09
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.51
LogP ≤ 56.09
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]methyl]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]methyl]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]methyl]pyridine-2-carboxylate (CID 53357225) 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]methyl]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]methyl]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]methyl]pyridine-2-carboxylate is COC(=O)c1ccc(CNC(=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]methyl]pyridine-2-carboxylate?
The InChIKey is OOPKMKFAIHKGAJ-LJQIRTBHSA-N. The full InChI is InChI=1S/C31H30Cl2F2N4O3/c1-30(2,3)13-24-31(16-36,20-10-9-18(32)12-22(20)34)25(19-6-5-7-21(33)26(19)35)27(39-24)28(40)38-15-17-8-11-23(37-14-17)29(41)42-4/h5-12,14,24-25,27,39H,13,15H2,1-4H3,(H,38,40)/t24-,25-,27+,31-/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]methyl]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]methyl]pyridine-2-carboxylate has a molecular weight of 615.51 g/mol, XLogP of 6.09, 7 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]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 53357225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).