N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide

C32H39FN4O3 — CID 57451597

About N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide

N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide (PubChem CID 57451597) has the molecular formula C32H39FN4O3 and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide
• PubChem CID: 57451597
• Molecular Formula: C32H39FN4O3
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.30
• IUPAC Name: N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide
• SMILES: C=CCOc1ccc(C[C@H](NC(=O)c2ccnc(N(C)CC=C)c2)[C@@H](O)CNCc2cccc(CC)c2)cc1F
• InChI: InChI=1S/C32H39FN4O3/c1-5-15-37(4)31-20-26(13-14-35-31)32(39)36-28(19-24-11-12-30(27(33)18-24)40-16-6-2)29(38)22-34-21-25-10-8-9-23(7-3)17-25/h5-6,8-14,17-18,20,28-29,34,38H,1-2,7,15-16,19,21-22H2,3-4H3,(H,36,39)/t28-,29-/m0/s1
• InChIKey: XHKGNBAOMPCKJW-VMPREFPWSA-N
• XLogP: 4.46
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide?

The IUPAC name of N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide (CID 57451597) is N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide is C=CCOc1ccc(C[C@H](NC(=O)c2ccnc(N(C)CC=C)c2)[C@@H](O)CNCc2cccc(CC)c2)cc1F.

What is the InChIKey of N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide?

The InChIKey is XHKGNBAOMPCKJW-VMPREFPWSA-N. The full InChI is InChI=1S/C32H39FN4O3/c1-5-15-37(4)31-20-26(13-14-35-31)32(39)36-28(19-24-11-12-30(27(33)18-24)40-16-6-2)29(38)22-34-21-25-10-8-9-23(7-3)17-25/h5-6,8-14,17-18,20,28-29,34,38H,1-2,7,15-16,19,21-22H2,3-4H3,(H,36,39)/t28-,29-/m0/s1.

What are the key properties of N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide?

N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 4.46, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-4-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 57451597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).