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

C34H27F5N6O4 — CID 145080362

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxyindol-1-yl]acetyl]-N-[3-(2-aminophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3N)c2F)c2ccc(Oc3ncc(C(F)(F)F)cn3)cc12
InChIInChI=1S/C34H27F5N6O4/c1-18(46)25-16-44(28-10-9-21(12-24(25)28)49-33-41-13-19(14-42-33)34(37,38)39)17-30(47)45-15-20(35)11-29(45)32(48)43-27-8-4-6-23(31(27)36)22-5-2-3-7-26(22)40/h2-10,12-14,16,20,29H,11,15,17,40H2,1H3,(H,43,48)/t20-,29+/m1/s1
InChIKeyDAZBOXRIOWWFJF-OLILMLBXSA-N
MW678.62 g/mol
LogP6.41
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxyindol-1-yl]acetyl]-N-[3-(2-aminophenyl)-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-aminophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 145080362) has the molecular formula C34H27F5N6O4 and a molecular weight of 678.62 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-aminophenyl)-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-aminophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID145080362
Molecular FormulaC34H27F5N6O4
Molecular Weight678.62 g/mol
Exact Mass678.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxyindol-1-yl]acetyl]-N-[3-(2-aminophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3N)c2F)c2ccc(Oc3ncc(C(F)(F)F)cn3)cc12
InChIInChI=1S/C34H27F5N6O4/c1-18(46)25-16-44(28-10-9-21(12-24(25)28)49-33-41-13-19(14-42-33)34(37,38)39)17-30(47)45-15-20(35)11-29(45)32(48)43-27-8-4-6-23(31(27)36)22-5-2-3-7-26(22)40/h2-10,12-14,16,20,29H,11,15,17,40H2,1H3,(H,43,48)/t20-,29+/m1/s1
InChIKeyDAZBOXRIOWWFJF-OLILMLBXSA-N
XLogP6.41
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.62
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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US10889571, Example 24
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US10889571, Example 98
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5-[[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 127039985
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1-[5-[[4-(4-Methoxyphenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2-piperidin-1-ylethane-1,2-dione
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(2S,4R)-1-{2-[3-Acetyl-5-(pyrimidin-2-ylmethoxy)-indol-1-yl]-acetyl}-4-fluoro-pyrrolidine-2-carboxylic acid 3-chloro-2-fluoro-benzylamide
CID 68283995
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
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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-aminophenyl)-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-aminophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 145080362) is (2S,4R)-1-[2-[3-acetyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxyindol-1-yl]acetyl]-N-[3-(2-aminophenyl)-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-aminophenyl)-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-aminophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3N)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-aminophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is DAZBOXRIOWWFJF-OLILMLBXSA-N. The full InChI is InChI=1S/C34H27F5N6O4/c1-18(46)25-16-44(28-10-9-21(12-24(25)28)49-33-41-13-19(14-42-33)34(37,38)39)17-30(47)45-15-20(35)11-29(45)32(48)43-27-8-4-6-23(31(27)36)22-5-2-3-7-26(22)40/h2-10,12-14,16,20,29H,11,15,17,40H2,1H3,(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-aminophenyl)-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-aminophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 678.62 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-aminophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 145080362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).