1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid

C28H22ClF2N3O4 — CID 172741771

About 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid

1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 172741771) has the molecular formula C28H22ClF2N3O4 and a molecular weight of 537.95 g/mol. Its IUPAC name is 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 172741771
• Molecular Formula: C28H22ClF2N3O4
• Molecular Weight: 537.95 g/mol
• Exact Mass: 537.13
• IUPAC Name: 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)N[C@]1(F)C=C(c2ccc(-c3cccc(F)c3C3(C(=O)O)CC3)cc2)N=N1)c1ccccc1Cl
• InChI: InChI=1S/C28H22ClF2N3O4/c1-16(19-5-2-3-7-21(19)29)38-26(37)32-28(31)15-23(33-34-28)18-11-9-17(10-12-18)20-6-4-8-22(30)24(20)27(13-14-27)25(35)36/h2-12,15-16H,13-14H2,1H3,(H,32,37)(H,35,36)/t16?,28-/m1/s1
• InChIKey: JEQBURSTIRSWRT-GMTYSHBUSA-N
• XLogP: 7.18
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.95
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid (CID 172741771) is 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)N[C@]1(F)C=C(c2ccc(-c3cccc(F)c3C3(C(=O)O)CC3)cc2)N=N1)c1ccccc1Cl.

What is the InChIKey of 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid?

The InChIKey is JEQBURSTIRSWRT-GMTYSHBUSA-N. The full InChI is InChI=1S/C28H22ClF2N3O4/c1-16(19-5-2-3-7-21(19)29)38-26(37)32-28(31)15-23(33-34-28)18-11-9-17(10-12-18)20-6-4-8-22(30)24(20)27(13-14-27)25(35)36/h2-12,15-16H,13-14H2,1H3,(H,32,37)(H,35,36)/t16?,28-/m1/s1.

What are the key properties of 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid?

1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 537.95 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 172741771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).