(2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid

C27H20ClF2N3O3 — CID 174996417

About (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid

(2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid (PubChem CID 174996417) has the molecular formula C27H20ClF2N3O3 and a molecular weight of 507.92 g/mol. Its IUPAC name is (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid
• PubChem CID: 174996417
• Molecular Formula: C27H20ClF2N3O3
• Molecular Weight: 507.92 g/mol
• Exact Mass: 507.12
• IUPAC Name: (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid
• SMILES: O=C(C=Cc1cn(-c2ccccc2)nc1-c1c(F)cc(Cl)cc1F)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H20ClF2N3O3/c28-19-14-21(29)25(22(30)15-19)26-18(16-33(32-26)20-9-5-2-6-10-20)11-12-24(34)31-23(27(35)36)13-17-7-3-1-4-8-17/h1-12,14-16,23H,13H2,(H,31,34)(H,35,36)/t23-/m0/s1
• InChIKey: SGOJDVOTECBCOR-QHCPKHFHSA-N
• XLogP: 5.30
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.92
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid (CID 174996417) is (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid is O=C(C=Cc1cn(-c2ccccc2)nc1-c1c(F)cc(Cl)cc1F)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid?

The InChIKey is SGOJDVOTECBCOR-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H20ClF2N3O3/c28-19-14-21(29)25(22(30)15-19)26-18(16-33(32-26)20-9-5-2-6-10-20)11-12-24(34)31-23(27(35)36)13-17-7-3-1-4-8-17/h1-12,14-16,23H,13H2,(H,31,34)(H,35,36)/t23-/m0/s1.

What are the key properties of (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid?

(2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid has a molecular weight of 507.92 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[3-(4-chloro-2,6-difluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 174996417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).