N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]acetamide

C26H23Cl2FN2O3 — CID 155261977

About N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]acetamide

N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]acetamide (PubChem CID 155261977) has the molecular formula C26H23Cl2FN2O3 and a molecular weight of 501.39 g/mol. Its IUPAC name is N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]acetamide
• PubChem CID: 155261977
• Molecular Formula: C26H23Cl2FN2O3
• Molecular Weight: 501.39 g/mol
• Exact Mass: 500.11
• IUPAC Name: N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]acetamide
• SMILES: O=C(C[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1)NC12CC(n3ccc(-c4ccc(Cl)c(F)c4)c3)(C1)C2
• InChI: InChI=1S/C26H23Cl2FN2O3/c27-17-2-4-23-19(8-17)22(32)9-18(34-23)10-24(33)30-25-12-26(13-25,14-25)31-6-5-16(11-31)15-1-3-20(28)21(29)7-15/h1-8,11,18,22,32H,9-10,12-14H2,(H,30,33)/t18-,22-,25?,26?/m1/s1
• InChIKey: RJZJNJUEBKCONV-XTPHCPMCSA-N
• XLogP: 5.62
• TPSA: 63.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]acetamide (CID 155261977) is N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]acetamide.

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

The canonical SMILES for N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]acetamide is O=C(C[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1)NC12CC(n3ccc(-c4ccc(Cl)c(F)c4)c3)(C1)C2.

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

The InChIKey is RJZJNJUEBKCONV-XTPHCPMCSA-N. The full InChI is InChI=1S/C26H23Cl2FN2O3/c27-17-2-4-23-19(8-17)22(32)9-18(34-23)10-24(33)30-25-12-26(13-25,14-25)31-6-5-16(11-31)15-1-3-20(28)21(29)7-15/h1-8,11,18,22,32H,9-10,12-14H2,(H,30,33)/t18-,22-,25?,26?/m1/s1.

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

N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]acetamide has a molecular weight of 501.39 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]acetamide is sourced from PubChem (CID 155261977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).