N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide

C30H33F2N3O2S — CID 69320698

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide (PubChem CID 69320698) has the molecular formula C30H33F2N3O2S and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide
• PubChem CID: 69320698
• Molecular Formula: C30H33F2N3O2S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2c(-n3cccc3)sc(C)c2C)c1
• InChI: InChI=1S/C30H33F2N3O2S/c1-4-21-8-7-9-22(12-21)17-35(18-27(36)26(33)15-23-13-24(31)16-25(32)14-23)29(37)28-19(2)20(3)38-30(28)34-10-5-6-11-34/h5-14,16,26-27,36H,4,15,17-18,33H2,1-3H3/t26-,27+/m0/s1
• InChIKey: HEDIQNWNKVOHBA-RRPNLBNLSA-N
• XLogP: 5.57
• TPSA: 71.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide?

The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide (CID 69320698) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide.

What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide?

The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2c(-n3cccc3)sc(C)c2C)c1.

What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide?

The InChIKey is HEDIQNWNKVOHBA-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H33F2N3O2S/c1-4-21-8-7-9-22(12-21)17-35(18-27(36)26(33)15-23-13-24(31)16-25(32)14-23)29(37)28-19(2)20(3)38-30(28)34-10-5-6-11-34/h5-14,16,26-27,36H,4,15,17-18,33H2,1-3H3/t26-,27+/m0/s1.

What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide?

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide has a molecular weight of 537.68 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide is sourced from PubChem (CID 69320698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).