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

C34H28ClF2N5O4 — CID 118324841

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-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)cn3)cc12
InChIInChI=1S/C34H28ClF2N5O4/c1-19-14-38-34(39-15-19)46-22-10-11-29-25(13-22)26(20(2)43)17-41(29)18-31(44)42-16-21(36)12-30(42)33(45)40-28-9-5-7-24(32(28)37)23-6-3-4-8-27(23)35/h3-11,13-15,17,21,30H,12,16,18H2,1-2H3,(H,40,45)/t21-,30+/m1/s1
InChIKeyCROKNIZSLHWWEO-DFXYEROKSA-N
MW644.08 g/mol
LogP6.77
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118324841) has the molecular formula C34H28ClF2N5O4 and a molecular weight of 644.08 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-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-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118324841
Molecular FormulaC34H28ClF2N5O4
Molecular Weight644.08 g/mol
Exact Mass643.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-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)cn3)cc12
InChIInChI=1S/C34H28ClF2N5O4/c1-19-14-38-34(39-15-19)46-22-10-11-29-25(13-22)26(20(2)43)17-41(29)18-31(44)42-16-21(36)12-30(42)33(45)40-28-9-5-7-24(32(28)37)23-6-3-4-8-27(23)35/h3-11,13-15,17,21,30H,12,16,18H2,1-2H3,(H,40,45)/t21-,30+/m1/s1
InChIKeyCROKNIZSLHWWEO-DFXYEROKSA-N
XLogP6.77
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.08
LogP ≤ 56.77
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-methylpyrimidin-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-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118324841) is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-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)cn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is CROKNIZSLHWWEO-DFXYEROKSA-N. The full InChI is InChI=1S/C34H28ClF2N5O4/c1-19-14-38-34(39-15-19)46-22-10-11-29-25(13-22)26(20(2)43)17-41(29)18-31(44)42-16-21(36)12-30(42)33(45)40-28-9-5-7-24(32(28)37)23-6-3-4-8-27(23)35/h3-11,13-15,17,21,30H,12,16,18H2,1-2H3,(H,40,45)/t21-,30+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 644.08 g/mol, XLogP of 6.77, 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-methylpyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118324841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).