(2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide

C30H34F2N4O3 — CID 58802498

About (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide

(2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide (PubChem CID 58802498) has the molecular formula C30H34F2N4O3 and a molecular weight of 536.62 g/mol. Its IUPAC name is (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide
• PubChem CID: 58802498
• Molecular Formula: C30H34F2N4O3
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.26
• IUPAC Name: (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2ccncc2)c1
• InChI: InChI=1S/C30H34F2N4O3/c1-3-19-5-4-6-20(11-19)17-34-18-27(37)26(14-21-12-23(31)15-24(32)13-21)35-30(39)25-16-28(38)36(2)29(25)22-7-9-33-10-8-22/h4-13,15,25-27,29,34,37H,3,14,16-18H2,1-2H3,(H,35,39)/t25-,26-,27+,29-/m1/s1
• InChIKey: BSXXHWQXECEYDO-CITHKVLSSA-N
• XLogP: 3.32
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide (CID 58802498) is (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide is CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2ccncc2)c1.

What is the InChIKey of (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide?

The InChIKey is BSXXHWQXECEYDO-CITHKVLSSA-N. The full InChI is InChI=1S/C30H34F2N4O3/c1-3-19-5-4-6-20(11-19)17-34-18-27(37)26(14-21-12-23(31)15-24(32)13-21)35-30(39)25-16-28(38)36(2)29(25)22-7-9-33-10-8-22/h4-13,15,25-27,29,34,37H,3,14,16-18H2,1-2H3,(H,35,39)/t25-,26-,27+,29-/m1/s1.

What are the key properties of (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide?

(2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide has a molecular weight of 536.62 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 58802498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).