(2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

C24H19Cl2FIN3O3 — CID 155254216

About (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

(2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254216) has the molecular formula C24H19Cl2FIN3O3 and a molecular weight of 614.24 g/mol. Its IUPAC name is (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 155254216
• Molecular Formula: C24H19Cl2FIN3O3
• Molecular Weight: 614.24 g/mol
• Exact Mass: 612.98
• IUPAC Name: (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: O=C(NC12CC(c3cn(-c4ccc(Cl)c(F)c4)nc3I)(C1)C2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C24H19Cl2FIN3O3/c25-12-1-4-19-14(5-12)18(32)7-20(34-19)22(33)29-24-9-23(10-24,11-24)15-8-31(30-21(15)28)13-2-3-16(26)17(27)6-13/h1-6,8,18,20,32H,7,9-11H2,(H,29,33)/t18-,20+,23?,24?/m1/s1
• InChIKey: FMGSVUIQJXFUMJ-DIOGXUQJSA-N
• XLogP: 5.10
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.24
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The IUPAC name of (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254216) is (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

What is the SMILES notation for (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The canonical SMILES for (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CC(c3cn(-c4ccc(Cl)c(F)c4)nc3I)(C1)C2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1.

What is the InChIKey of (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The InChIKey is FMGSVUIQJXFUMJ-DIOGXUQJSA-N. The full InChI is InChI=1S/C24H19Cl2FIN3O3/c25-12-1-4-19-14(5-12)18(32)7-20(34-19)22(33)29-24-9-23(10-24,11-24)15-8-31(30-21(15)28)13-2-3-16(26)17(27)6-13/h1-6,8,18,20,32H,7,9-11H2,(H,29,33)/t18-,20+,23?,24?/m1/s1.

What are the key properties of (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

(2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 614.24 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-6-chloro-N-[3-[1-(4-chloro-3-fluorophenyl)-3-iodopyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).