(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide

C31H32FN5O3 — CID 126643143

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H32FN5O3/c1-20(38)27-18-36(28-11-10-23(13-26(27)28)24-15-34-21(2)35-16-24)19-30(39)37-17-25(32)14-29(37)31(40)33-12-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-11,13,15-16,18,25,29H,6,9,12,14,17,19H2,1-2H3,(H,33,40)/t25-,29+/m1/s1
InChIKeyVEURRMODINSUPY-IRPSRAIASA-N
MW541.63 g/mol
LogP4.30
Rot. Bonds9

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide (PubChem CID 126643143) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
PubChem CID126643143
Molecular FormulaC31H32FN5O3
Molecular Weight541.63 g/mol
Exact Mass541.25
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H32FN5O3/c1-20(38)27-18-36(28-11-10-23(13-26(27)28)24-15-34-21(2)35-16-24)19-30(39)37-17-25(32)14-29(37)31(40)33-12-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-11,13,15-16,18,25,29H,6,9,12,14,17,19H2,1-2H3,(H,33,40)/t25-,29+/m1/s1
InChIKeyVEURRMODINSUPY-IRPSRAIASA-N
XLogP4.30
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide (CID 126643143) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is VEURRMODINSUPY-IRPSRAIASA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-20(38)27-18-36(28-11-10-23(13-26(27)28)24-15-34-21(2)35-16-24)19-30(39)37-17-25(32)14-29(37)31(40)33-12-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-11,13,15-16,18,25,29H,6,9,12,14,17,19H2,1-2H3,(H,33,40)/t25-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).