[(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C25H27FN4O3 — CID 70276688

IUPAC[(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)[C@H](Nc1cccc(C#N)c1)C(=O)N1CC[C@@H](OC(=O)N2Cc3cccc(F)c3C2)C1
InChIInChI=1S/C25H27FN4O3/c1-16(2)23(28-19-7-3-5-17(11-19)12-27)24(31)29-10-9-20(14-29)33-25(32)30-13-18-6-4-8-22(26)21(18)15-30/h3-8,11,16,20,23,28H,9-10,13-15H2,1-2H3/t20-,23+/m1/s1
InChIKeyFGEHQEWVMWHMIV-OFNKIYASSA-N
MW450.51 g/mol
LogP3.89
Rot. Bonds5

About [(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 70276688) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is [(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID70276688
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name[(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)[C@H](Nc1cccc(C#N)c1)C(=O)N1CC[C@@H](OC(=O)N2Cc3cccc(F)c3C2)C1
InChIInChI=1S/C25H27FN4O3/c1-16(2)23(28-19-7-3-5-17(11-19)12-27)24(31)29-10-9-20(14-29)33-25(32)30-13-18-6-4-8-22(26)21(18)15-30/h3-8,11,16,20,23,28H,9-10,13-15H2,1-2H3/t20-,23+/m1/s1
InChIKeyFGEHQEWVMWHMIV-OFNKIYASSA-N
XLogP3.89
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 70276688) is [(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)[C@H](Nc1cccc(C#N)c1)C(=O)N1CC[C@@H](OC(=O)N2Cc3cccc(F)c3C2)C1.
What is the InChIKey of [(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FGEHQEWVMWHMIV-OFNKIYASSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-16(2)23(28-19-7-3-5-17(11-19)12-27)24(31)29-10-9-20(14-29)33-25(32)30-13-18-6-4-8-22(26)21(18)15-30/h3-8,11,16,20,23,28H,9-10,13-15H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of [(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 450.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70276688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).