N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C28H36F2N4O4 — CID 70337628

About N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 70337628) has the molecular formula C28H36F2N4O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• PubChem CID: 70337628
• Molecular Formula: C28H36F2N4O4
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.27
• IUPAC Name: N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• SMILES: CCCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CC(=O)N(Cc3ccccn3)C2)C1
• InChI: InChI=1S/C28H36F2N4O4/c1-2-3-8-38-23-14-24(32-15-23)27(36)25(11-18-9-20(29)13-21(30)10-18)33-28(37)19-12-26(35)34(16-19)17-22-6-4-5-7-31-22/h4-7,9-10,13,19,23-25,27,32,36H,2-3,8,11-12,14-17H2,1H3,(H,33,37)/t19?,23-,24-,25+,27-/m1/s1
• InChIKey: RHVRBEVBAQJLTH-TWAPDVTKSA-N
• XLogP: 2.34
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 70337628) is N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is CCCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CC(=O)N(Cc3ccccn3)C2)C1.

What is the InChIKey of N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

The InChIKey is RHVRBEVBAQJLTH-TWAPDVTKSA-N. The full InChI is InChI=1S/C28H36F2N4O4/c1-2-3-8-38-23-14-24(32-15-23)27(36)25(11-18-9-20(29)13-21(30)10-18)33-28(37)19-12-26(35)34(16-19)17-22-6-4-5-7-31-22/h4-7,9-10,13,19,23-25,27,32,36H,2-3,8,11-12,14-17H2,1H3,(H,33,37)/t19?,23-,24-,25+,27-/m1/s1.

What are the key properties of N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 2.34, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 70337628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).