4-[[[(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]-2-fluorobenzoic acid

C31H28Cl2F3N3O3 — CID 53357094

IUPAC4-[[[(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]-2-fluorobenzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H28Cl2F3N3O3/c1-30(2,3)13-24-31(15-37,20-10-8-17(32)12-23(20)35)25(19-5-4-6-21(33)26(19)36)27(39-24)28(40)38-14-16-7-9-18(29(41)42)22(34)11-16/h4-12,24-25,27,39H,13-14H2,1-3H3,(H,38,40)(H,41,42)/t24-,25-,27+,31-/m0/s1
InChIKeyNRPQTOLBMKZRJR-LJQIRTBHSA-N
MW618.48 g/mol
LogP6.75
Rot. Bonds7

About 4-[[[(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]-2-fluorobenzoic acid

4-[[[(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]-2-fluorobenzoic acid (PubChem CID 53357094) 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)pyrrolidine-2-carbonyl]amino]methyl]-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)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid
PubChem CID53357094
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)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H28Cl2F3N3O3/c1-30(2,3)13-24-31(15-37,20-10-8-17(32)12-23(20)35)25(19-5-4-6-21(33)26(19)36)27(39-24)28(40)38-14-16-7-9-18(29(41)42)22(34)11-16/h4-12,24-25,27,39H,13-14H2,1-3H3,(H,38,40)(H,41,42)/t24-,25-,27+,31-/m0/s1
InChIKeyNRPQTOLBMKZRJR-LJQIRTBHSA-N
XLogP6.75
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.48
LogP ≤ 56.75
H-Bond Donors ≤ 53
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)pyrrolidine-2-carbonyl]amino]methyl]-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)pyrrolidine-2-carbonyl]amino]methyl]-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)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid (CID 53357094) is 4-[[[(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]-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)pyrrolidine-2-carbonyl]amino]methyl]-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)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
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)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid?
The InChIKey is NRPQTOLBMKZRJR-LJQIRTBHSA-N. The full InChI is InChI=1S/C31H28Cl2F3N3O3/c1-30(2,3)13-24-31(15-37,20-10-8-17(32)12-23(20)35)25(19-5-4-6-21(33)26(19)36)27(39-24)28(40)38-14-16-7-9-18(29(41)42)22(34)11-16/h4-12,24-25,27,39H,13-14H2,1-3H3,(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)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid?
4-[[[(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]-2-fluorobenzoic acid has a molecular weight of 618.48 g/mol, XLogP of 6.75, 7 rotatable bonds, 3 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)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 53357094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).