(2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C30H23ClF2N4O3 — CID 118323589

IUPAC(2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2c(C#N)cccc12
InChIInChI=1S/C30H23ClF2N4O3/c1-17(38)23-15-36(29-18(13-34)6-4-9-22(23)29)16-27(39)37-14-19(32)12-26(37)30(40)35-25-11-5-8-21(28(25)33)20-7-2-3-10-24(20)31/h2-11,15,19,26H,12,14,16H2,1H3,(H,35,40)/t19-,26+/m1/s1
InChIKeyCZSQLZLBGXDJEU-BCHFMIIMSA-N
MW560.99 g/mol
LogP5.75
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323589) has the molecular formula C30H23ClF2N4O3 and a molecular weight of 560.99 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323589
Molecular FormulaC30H23ClF2N4O3
Molecular Weight560.99 g/mol
Exact Mass560.14
IUPAC Name(2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2c(C#N)cccc12
InChIInChI=1S/C30H23ClF2N4O3/c1-17(38)23-15-36(29-18(13-34)6-4-9-22(23)29)16-27(39)37-14-19(32)12-26(37)30(40)35-25-11-5-8-21(28(25)33)20-7-2-3-10-24(20)31/h2-11,15,19,26H,12,14,16H2,1H3,(H,35,40)/t19-,26+/m1/s1
InChIKeyCZSQLZLBGXDJEU-BCHFMIIMSA-N
XLogP5.75
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.99
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323589) is (2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2c(C#N)cccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is CZSQLZLBGXDJEU-BCHFMIIMSA-N. The full InChI is InChI=1S/C30H23ClF2N4O3/c1-17(38)23-15-36(29-18(13-34)6-4-9-22(23)29)16-27(39)37-14-19(32)12-26(37)30(40)35-25-11-5-8-21(28(25)33)20-7-2-3-10-24(20)31/h2-11,15,19,26H,12,14,16H2,1H3,(H,35,40)/t19-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 560.99 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-7-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).