N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C27H36F2N4O3 — CID 45486950

About N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 45486950) has the molecular formula C27H36F2N4O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 45486950
• Molecular Formula: C27H36F2N4O3
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.28
• IUPAC Name: N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CCC(NO)=NC1
• InChI: InChI=1S/C27H36F2N4O3/c1-17(34)32-23(12-18-10-21(28)14-22(29)11-18)24(35)15-31-27(9-8-25(33-36)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-24,31,35-36H,8-9,12,15-16H2,1-4H3,(H,30,33)(H,32,34)/t23-,24+,27-/m0/s1
• InChIKey: MUGPTOFDMJRFRI-XFAFFCHDSA-N
• XLogP: 3.33
• TPSA: 105.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 45486950) is N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CCC(NO)=NC1.

What is the InChIKey of N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is MUGPTOFDMJRFRI-XFAFFCHDSA-N. The full InChI is InChI=1S/C27H36F2N4O3/c1-17(34)32-23(12-18-10-21(28)14-22(29)11-18)24(35)15-31-27(9-8-25(33-36)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-24,31,35-36H,8-9,12,15-16H2,1-4H3,(H,30,33)(H,32,34)/t23-,24+,27-/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 502.61 g/mol, XLogP of 3.33, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(3R)-3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 45486950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).