(E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide

C29H36F2N4O2 — CID 68609358

About (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide

(E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide (PubChem CID 68609358) has the molecular formula C29H36F2N4O2 and a molecular weight of 510.63 g/mol. Its IUPAC name is (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide
• PubChem CID: 68609358
• Molecular Formula: C29H36F2N4O2
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.28
• IUPAC Name: (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide
• SMILES: CCCCn1cc(/C=C/C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)cn1
• InChI: InChI=1S/C29H36F2N4O2/c1-3-5-11-35-20-23(18-33-35)9-10-29(37)34-27(15-24-13-25(30)16-26(31)14-24)28(36)19-32-17-22-8-6-7-21(4-2)12-22/h6-10,12-14,16,18,20,27-28,32,36H,3-5,11,15,17,19H2,1-2H3,(H,34,37)/b10-9+/t27-,28-/m0/s1
• InChIKey: BRAQCROGOAQWSR-SOOYHREHSA-N
• XLogP: 4.42
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide (CID 68609358) is (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide is CCCCn1cc(/C=C/C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)cn1.

What is the InChIKey of (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide?

The InChIKey is BRAQCROGOAQWSR-SOOYHREHSA-N. The full InChI is InChI=1S/C29H36F2N4O2/c1-3-5-11-35-20-23(18-33-35)9-10-29(37)34-27(15-24-13-25(30)16-26(31)14-24)28(36)19-32-17-22-8-6-7-21(4-2)12-22/h6-10,12-14,16,18,20,27-28,32,36H,3-5,11,15,17,19H2,1-2H3,(H,34,37)/b10-9+/t27-,28-/m0/s1.

What are the key properties of (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide?

(E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide has a molecular weight of 510.63 g/mol, XLogP of 4.42, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-butylpyrazol-4-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]prop-2-enamide is sourced from PubChem (CID 68609358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).