methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate

C30H29BrClFN4O3 — CID 52936197

IUPACmethyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Br)cn3)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C30H29BrClFN4O3/c1-29(2,3)14-23-30(16-34,22-13-10-18(31)15-35-22)24(20-6-5-7-21(32)25(20)33)26(37-23)27(38)36-19-11-8-17(9-12-19)28(39)40-4/h5-13,15,23-24,26,37H,14H2,1-4H3,(H,36,38)/t23-,24-,26+,30-/m0/s1
InChIKeyXGEXQOOCSUIIHI-FQFMIMTMSA-N
MW627.94 g/mol
LogP6.38
Rot. Bonds6

About methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate

methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 52936197) has the molecular formula C30H29BrClFN4O3 and a molecular weight of 627.94 g/mol. Its IUPAC name is methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID52936197
Molecular FormulaC30H29BrClFN4O3
Molecular Weight627.94 g/mol
Exact Mass626.11
IUPAC Namemethyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Br)cn3)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C30H29BrClFN4O3/c1-29(2,3)14-23-30(16-34,22-13-10-18(31)15-35-22)24(20-6-5-7-21(32)25(20)33)26(37-23)27(38)36-19-11-8-17(9-12-19)28(39)40-4/h5-13,15,23-24,26,37H,14H2,1-4H3,(H,36,38)/t23-,24-,26+,30-/m0/s1
InChIKeyXGEXQOOCSUIIHI-FQFMIMTMSA-N
XLogP6.38
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.94
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate (CID 52936197) is methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Br)cn3)[C@H]2c2cccc(Cl)c2F)cc1.
What is the InChIKey of methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is XGEXQOOCSUIIHI-FQFMIMTMSA-N. The full InChI is InChI=1S/C30H29BrClFN4O3/c1-29(2,3)14-23-30(16-34,22-13-10-18(31)15-35-22)24(20-6-5-7-21(32)25(20)33)26(37-23)27(38)36-19-11-8-17(9-12-19)28(39)40-4/h5-13,15,23-24,26,37H,14H2,1-4H3,(H,36,38)/t23-,24-,26+,30-/m0/s1.
What are the key properties of methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate?
methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 627.94 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 52936197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).