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

C31H26ClF2N5O3 — CID 165437172

IUPAC(2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCc1ncc(-c2cc(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(-c4ccccc4Cl)c3F)cc(C(N)=O)c2)cn1
InChIInChI=1S/C31H26ClF2N5O3/c1-17-36-14-21(15-37-17)19-9-18(10-20(12-19)30(35)41)11-28(40)39-16-22(33)13-27(39)31(42)38-26-8-4-6-24(29(26)34)23-5-2-3-7-25(23)32/h2-10,12,14-15,22,27H,11,13,16H2,1H3,(H2,35,41)(H,38,42)/t22-,27+/m1/s1
InChIKeyVETCGGWHUMMZKK-AMGIVPHBSA-N
MW590.03 g/mol
LogP5.13
Rot. Bonds7

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

(2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165437172) has the molecular formula C31H26ClF2N5O3 and a molecular weight of 590.03 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165437172
Molecular FormulaC31H26ClF2N5O3
Molecular Weight590.03 g/mol
Exact Mass589.17
IUPAC Name(2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCc1ncc(-c2cc(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(-c4ccccc4Cl)c3F)cc(C(N)=O)c2)cn1
InChIInChI=1S/C31H26ClF2N5O3/c1-17-36-14-21(15-37-17)19-9-18(10-20(12-19)30(35)41)11-28(40)39-16-22(33)13-27(39)31(42)38-26-8-4-6-24(29(26)34)23-5-2-3-7-25(23)32/h2-10,12,14-15,22,27H,11,13,16H2,1H3,(H2,35,41)(H,38,42)/t22-,27+/m1/s1
InChIKeyVETCGGWHUMMZKK-AMGIVPHBSA-N
XLogP5.13
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.03
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 165437172) is (2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is Cc1ncc(-c2cc(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(-c4ccccc4Cl)c3F)cc(C(N)=O)c2)cn1.
What is the InChIKey of (2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is VETCGGWHUMMZKK-AMGIVPHBSA-N. The full InChI is InChI=1S/C31H26ClF2N5O3/c1-17-36-14-21(15-37-17)19-9-18(10-20(12-19)30(35)41)11-28(40)39-16-22(33)13-27(39)31(42)38-26-8-4-6-24(29(26)34)23-5-2-3-7-25(23)32/h2-10,12,14-15,22,27H,11,13,16H2,1H3,(H2,35,41)(H,38,42)/t22-,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 590.03 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-carbamoyl-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165437172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).