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]benzoic acid

C29H27BrClFN4O3 — CID 52932770

IUPAC4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Br)cn1
InChIInChI=1S/C29H27BrClFN4O3/c1-28(2,3)13-22-29(15-33,21-12-9-17(30)14-34-21)23(19-5-4-6-20(31)24(19)32)25(36-22)26(37)35-18-10-7-16(8-11-18)27(38)39/h4-12,14,22-23,25,36H,13H2,1-3H3,(H,35,37)(H,38,39)/t22-,23-,25+,29-/m0/s1
InChIKeyCRANJXUSIRROSG-ILRKGFAZSA-N
MW613.92 g/mol
LogP6.30
Rot. Bonds6

About 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]benzoic acid

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]benzoic acid (PubChem CID 52932770) has the molecular formula C29H27BrClFN4O3 and a molecular weight of 613.92 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID52932770
Molecular FormulaC29H27BrClFN4O3
Molecular Weight613.92 g/mol
Exact Mass612.09
IUPAC Name4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Br)cn1
InChIInChI=1S/C29H27BrClFN4O3/c1-28(2,3)13-22-29(15-33,21-12-9-17(30)14-34-21)23(19-5-4-6-20(31)24(19)32)25(36-22)26(37)35-18-10-7-16(8-11-18)27(38)39/h4-12,14,22-23,25,36H,13H2,1-3H3,(H,35,37)(H,38,39)/t22-,23-,25+,29-/m0/s1
InChIKeyCRANJXUSIRROSG-ILRKGFAZSA-N
XLogP6.30
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.92
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 52932770) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Br)cn1.
What is the InChIKey of 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]benzoic acid?
The InChIKey is CRANJXUSIRROSG-ILRKGFAZSA-N. The full InChI is InChI=1S/C29H27BrClFN4O3/c1-28(2,3)13-22-29(15-33,21-12-9-17(30)14-34-21)23(19-5-4-6-20(31)24(19)32)25(36-22)26(37)35-18-10-7-16(8-11-18)27(38)39/h4-12,14,22-23,25,36H,13H2,1-3H3,(H,35,37)(H,38,39)/t22-,23-,25+,29-/m0/s1.
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 613.92 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 52932770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).