(2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C34H25ClF2N6O4 — CID 118324811

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-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)c2ccc(Oc3cnc(C#N)nc3)cc12
InChIInChI=1S/C34H25ClF2N6O4/c1-19(44)26-17-42(29-10-9-21(12-25(26)29)47-22-14-39-31(13-38)40-15-22)18-32(45)43-16-20(36)11-30(43)34(46)41-28-8-4-6-24(33(28)37)23-5-2-3-7-27(23)35/h2-10,12,14-15,17,20,30H,11,16,18H2,1H3,(H,41,46)/t20-,30+/m1/s1
InChIKeyMBGVGUCBVDESLO-KEEVHDRGSA-N
MW655.06 g/mol
LogP6.34
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118324811) has the molecular formula C34H25ClF2N6O4 and a molecular weight of 655.06 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118324811
Molecular FormulaC34H25ClF2N6O4
Molecular Weight655.06 g/mol
Exact Mass654.16
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-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)c2ccc(Oc3cnc(C#N)nc3)cc12
InChIInChI=1S/C34H25ClF2N6O4/c1-19(44)26-17-42(29-10-9-21(12-25(26)29)47-22-14-39-31(13-38)40-15-22)18-32(45)43-16-20(36)11-30(43)34(46)41-28-8-4-6-24(33(28)37)23-5-2-3-7-27(23)35/h2-10,12,14-15,17,20,30H,11,16,18H2,1H3,(H,41,46)/t20-,30+/m1/s1
InChIKeyMBGVGUCBVDESLO-KEEVHDRGSA-N
XLogP6.34
TPSA130.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118324811) is (2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-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-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-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)c2ccc(Oc3cnc(C#N)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is MBGVGUCBVDESLO-KEEVHDRGSA-N. The full InChI is InChI=1S/C34H25ClF2N6O4/c1-19(44)26-17-42(29-10-9-21(12-25(26)29)47-22-14-39-31(13-38)40-15-22)18-32(45)43-16-20(36)11-30(43)34(46)41-28-8-4-6-24(33(28)37)23-5-2-3-7-27(23)35/h2-10,12,14-15,17,20,30H,11,16,18H2,1H3,(H,41,46)/t20-,30+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 655.06 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118324811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).