5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide

C42H42F2N4O3 — CID 138722229

IUPAC5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NCCCc1ccc(-c2cc(-c3ccc(C(=O)NCCCc4ccc(-c5ccccc5F)cc4)[nH]3)ccc2F)cc1
InChIInChI=1S/C42H42F2N4O3/c1-28(49)48-26-6-11-40(48)42(51)46-25-5-8-30-14-18-32(19-15-30)35-27-33(20-21-37(35)44)38-22-23-39(47-38)41(50)45-24-4-7-29-12-16-31(17-13-29)34-9-2-3-10-36(34)43/h2-3,9-10,12-23,27,40,47H,4-8,11,24-26H2,1H3,(H,45,50)(H,46,51)/t40-/m0/s1
InChIKeyIOWLUQNQEMBVHH-FAIXQHPJSA-N
MW688.82 g/mol
LogP7.72
Rot. Bonds13

About 5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide

5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide (PubChem CID 138722229) has the molecular formula C42H42F2N4O3 and a molecular weight of 688.82 g/mol. Its IUPAC name is 5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide
PubChem CID138722229
Molecular FormulaC42H42F2N4O3
Molecular Weight688.82 g/mol
Exact Mass688.32
IUPAC Name5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NCCCc1ccc(-c2cc(-c3ccc(C(=O)NCCCc4ccc(-c5ccccc5F)cc4)[nH]3)ccc2F)cc1
InChIInChI=1S/C42H42F2N4O3/c1-28(49)48-26-6-11-40(48)42(51)46-25-5-8-30-14-18-32(19-15-30)35-27-33(20-21-37(35)44)38-22-23-39(47-38)41(50)45-24-4-7-29-12-16-31(17-13-29)34-9-2-3-10-36(34)43/h2-3,9-10,12-23,27,40,47H,4-8,11,24-26H2,1H3,(H,45,50)(H,46,51)/t40-/m0/s1
InChIKeyIOWLUQNQEMBVHH-FAIXQHPJSA-N
XLogP7.72
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide (CID 138722229) is 5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)NCCCc1ccc(-c2cc(-c3ccc(C(=O)NCCCc4ccc(-c5ccccc5F)cc4)[nH]3)ccc2F)cc1.
What is the InChIKey of 5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is IOWLUQNQEMBVHH-FAIXQHPJSA-N. The full InChI is InChI=1S/C42H42F2N4O3/c1-28(49)48-26-6-11-40(48)42(51)46-25-5-8-30-14-18-32(19-15-30)35-27-33(20-21-37(35)44)38-22-23-39(47-38)41(50)45-24-4-7-29-12-16-31(17-13-29)34-9-2-3-10-36(34)43/h2-3,9-10,12-23,27,40,47H,4-8,11,24-26H2,1H3,(H,45,50)(H,46,51)/t40-/m0/s1.
What are the key properties of 5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide?
5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 688.82 g/mol, XLogP of 7.72, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl]phenyl]-4-fluorophenyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 138722229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).