4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid

C31H28Cl2F3N3O3 — CID 56602582

IUPAC4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
SMILESCN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C31H28Cl2F3N3O3/c1-30(2,3)14-24-31(15-37,20-11-8-16(32)12-23(20)35)25(19-6-5-7-21(33)26(19)36)27(39(24)4)28(40)38-17-9-10-18(29(41)42)22(34)13-17/h5-13,24-25,27H,14H2,1-4H3,(H,38,40)(H,41,42)/t24-,25-,27+,31-/m0/s1
InChIKeyPUMATDXBZGBWOI-LJQIRTBHSA-N
MW618.48 g/mol
LogP7.41
Rot. Bonds6

About 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid

4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid (PubChem CID 56602582) has the molecular formula C31H28Cl2F3N3O3 and a molecular weight of 618.48 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
PubChem CID56602582
Molecular FormulaC31H28Cl2F3N3O3
Molecular Weight618.48 g/mol
Exact Mass617.15
IUPAC Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
SMILESCN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C31H28Cl2F3N3O3/c1-30(2,3)14-24-31(15-37,20-11-8-16(32)12-23(20)35)25(19-6-5-7-21(33)26(19)36)27(39(24)4)28(40)38-17-9-10-18(29(41)42)22(34)13-17/h5-13,24-25,27H,14H2,1-4H3,(H,38,40)(H,41,42)/t24-,25-,27+,31-/m0/s1
InChIKeyPUMATDXBZGBWOI-LJQIRTBHSA-N
XLogP7.41
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.48
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid (CID 56602582) is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid is CN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is PUMATDXBZGBWOI-LJQIRTBHSA-N. The full InChI is InChI=1S/C31H28Cl2F3N3O3/c1-30(2,3)14-24-31(15-37,20-11-8-16(32)12-23(20)35)25(19-6-5-7-21(33)26(19)36)27(39(24)4)28(40)38-17-9-10-18(29(41)42)22(34)13-17/h5-13,24-25,27H,14H2,1-4H3,(H,38,40)(H,41,42)/t24-,25-,27+,31-/m0/s1.
What are the key properties of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid has a molecular weight of 618.48 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 56602582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).