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

C34H25ClF5N5O4 — CID 118324898

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-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(Oc3ncc(C(F)(F)F)cn3)cc12
InChIInChI=1S/C34H25ClF5N5O4/c1-18(46)25-16-44(28-10-9-21(12-24(25)28)49-33-41-13-19(14-42-33)34(38,39)40)17-30(47)45-15-20(36)11-29(45)32(48)43-27-8-4-6-23(31(27)37)22-5-2-3-7-26(22)35/h2-10,12-14,16,20,29H,11,15,17H2,1H3,(H,43,48)/t20-,29+/m1/s1
InChIKeyIZMPFOJKQKNZTK-OLILMLBXSA-N
MW698.05 g/mol
LogP7.48
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118324898) has the molecular formula C34H25ClF5N5O4 and a molecular weight of 698.05 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-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-[5-(trifluoromethyl)pyrimidin-2-yl]oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118324898
Molecular FormulaC34H25ClF5N5O4
Molecular Weight698.05 g/mol
Exact Mass697.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-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(Oc3ncc(C(F)(F)F)cn3)cc12
InChIInChI=1S/C34H25ClF5N5O4/c1-18(46)25-16-44(28-10-9-21(12-24(25)28)49-33-41-13-19(14-42-33)34(38,39)40)17-30(47)45-15-20(36)11-29(45)32(48)43-27-8-4-6-23(31(27)37)22-5-2-3-7-26(22)35/h2-10,12-14,16,20,29H,11,15,17H2,1H3,(H,43,48)/t20-,29+/m1/s1
InChIKeyIZMPFOJKQKNZTK-OLILMLBXSA-N
XLogP7.48
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.05
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-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-[5-(trifluoromethyl)pyrimidin-2-yl]oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118324898) is (2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-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-[5-(trifluoromethyl)pyrimidin-2-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-[5-(trifluoromethyl)pyrimidin-2-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(Oc3ncc(C(F)(F)F)cn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IZMPFOJKQKNZTK-OLILMLBXSA-N. The full InChI is InChI=1S/C34H25ClF5N5O4/c1-18(46)25-16-44(28-10-9-21(12-24(25)28)49-33-41-13-19(14-42-33)34(38,39)40)17-30(47)45-15-20(36)11-29(45)32(48)43-27-8-4-6-23(31(27)37)22-5-2-3-7-26(22)35/h2-10,12-14,16,20,29H,11,15,17H2,1H3,(H,43,48)/t20-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 698.05 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118324898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).