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

C36H33ClF2N6O4 — CID 118323428

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCOCCNc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1
InChIInChI=1S/C36H33ClF2N6O4/c1-21(46)28-19-44(31-11-10-22(14-27(28)31)23-16-41-36(42-17-23)40-12-13-49-2)20-33(47)45-18-24(38)15-32(45)35(48)43-30-9-5-7-26(34(30)39)25-6-3-4-8-29(25)37/h3-11,14,16-17,19,24,32H,12-13,15,18,20H2,1-2H3,(H,43,48)(H,40,41,42)/t24-,32+/m1/s1
InChIKeyRGRXXQWTHFRHCF-QNLPTKCRSA-N
MW687.15 g/mol
LogP6.40
Rot. Bonds11

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

(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323428) has the molecular formula C36H33ClF2N6O4 and a molecular weight of 687.15 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-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-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323428
Molecular FormulaC36H33ClF2N6O4
Molecular Weight687.15 g/mol
Exact Mass686.22
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCOCCNc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1
InChIInChI=1S/C36H33ClF2N6O4/c1-21(46)28-19-44(31-11-10-22(14-27(28)31)23-16-41-36(42-17-23)40-12-13-49-2)20-33(47)45-18-24(38)15-32(45)35(48)43-30-9-5-7-26(34(30)39)25-6-3-4-8-29(25)37/h3-11,14,16-17,19,24,32H,12-13,15,18,20H2,1-2H3,(H,43,48)(H,40,41,42)/t24-,32+/m1/s1
InChIKeyRGRXXQWTHFRHCF-QNLPTKCRSA-N
XLogP6.40
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.15
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-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-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323428) is (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-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-(2-methoxyethylamino)pyrimidin-5-yl]indol-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-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is COCCNc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RGRXXQWTHFRHCF-QNLPTKCRSA-N. The full InChI is InChI=1S/C36H33ClF2N6O4/c1-21(46)28-19-44(31-11-10-22(14-27(28)31)23-16-41-36(42-17-23)40-12-13-49-2)20-33(47)45-18-24(38)15-32(45)35(48)43-30-9-5-7-26(34(30)39)25-6-3-4-8-29(25)37/h3-11,14,16-17,19,24,32H,12-13,15,18,20H2,1-2H3,(H,43,48)(H,40,41,42)/t24-,32+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 687.15 g/mol, XLogP of 6.40, 11 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-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).