6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid

C28H28Cl2F2N4O3 — CID 129059556

IUPAC6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H28Cl2F2N4O3/c1-27(2,3)12-20-28(33,17-9-8-15(29)11-19(17)31)22(16-5-4-6-18(30)23(16)32)24(35-20)25(37)36-21-10-7-14(13-34-21)26(38)39/h4-11,13,20,22,24,35H,12,33H2,1-3H3,(H,38,39)(H,34,36,37)/t20-,22-,24+,28+/m0/s1
InChIKeyZICRIPVGOAKEIP-VAEJZQHYSA-N
MW577.46 g/mol
LogP5.72
Rot. Bonds6

About 6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid

6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 129059556) has the molecular formula C28H28Cl2F2N4O3 and a molecular weight of 577.46 g/mol. Its IUPAC name is 6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID129059556
Molecular FormulaC28H28Cl2F2N4O3
Molecular Weight577.46 g/mol
Exact Mass576.15
IUPAC Name6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H28Cl2F2N4O3/c1-27(2,3)12-20-28(33,17-9-8-15(29)11-19(17)31)22(16-5-4-6-18(30)23(16)32)24(35-20)25(37)36-21-10-7-14(13-34-21)26(38)39/h4-11,13,20,22,24,35H,12,33H2,1-3H3,(H,38,39)(H,34,36,37)/t20-,22-,24+,28+/m0/s1
InChIKeyZICRIPVGOAKEIP-VAEJZQHYSA-N
XLogP5.72
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.46
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid (CID 129059556) is 6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F.
What is the InChIKey of 6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is ZICRIPVGOAKEIP-VAEJZQHYSA-N. The full InChI is InChI=1S/C28H28Cl2F2N4O3/c1-27(2,3)12-20-28(33,17-9-8-15(29)11-19(17)31)22(16-5-4-6-18(30)23(16)32)24(35-20)25(37)36-21-10-7-14(13-34-21)26(38)39/h4-11,13,20,22,24,35H,12,33H2,1-3H3,(H,38,39)(H,34,36,37)/t20-,22-,24+,28+/m0/s1.
What are the key properties of 6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid?
6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 577.46 g/mol, XLogP of 5.72, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 129059556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).