1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone

C37H43FN4O2 — CID 123748452

IUPAC1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1cc(C(=O)CN2CCCC2)c(C)n1-c1cccc(CC2CCN(CC(=O)c3cc(C)n(-c4ccccc4F)c3C)C2)c1
InChIInChI=1S/C37H43FN4O2/c1-25-18-32(36(43)23-39-15-7-8-16-39)27(3)41(25)31-11-9-10-29(21-31)20-30-14-17-40(22-30)24-37(44)33-19-26(2)42(28(33)4)35-13-6-5-12-34(35)38/h5-6,9-13,18-19,21,30H,7-8,14-17,20,22-24H2,1-4H3
InChIKeyUYEWUQQWSKVMGL-UHFFFAOYSA-N
MW594.78 g/mol
LogP6.67
Rot. Bonds10

About 1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone

1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 123748452) has the molecular formula C37H43FN4O2 and a molecular weight of 594.78 g/mol. Its IUPAC name is 1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone
PubChem CID123748452
Molecular FormulaC37H43FN4O2
Molecular Weight594.78 g/mol
Exact Mass594.34
IUPAC Name1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1cc(C(=O)CN2CCCC2)c(C)n1-c1cccc(CC2CCN(CC(=O)c3cc(C)n(-c4ccccc4F)c3C)C2)c1
InChIInChI=1S/C37H43FN4O2/c1-25-18-32(36(43)23-39-15-7-8-16-39)27(3)41(25)31-11-9-10-29(21-31)20-30-14-17-40(22-30)24-37(44)33-19-26(2)42(28(33)4)35-13-6-5-12-34(35)38/h5-6,9-13,18-19,21,30H,7-8,14-17,20,22-24H2,1-4H3
InChIKeyUYEWUQQWSKVMGL-UHFFFAOYSA-N
XLogP6.67
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone (CID 123748452) is 1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone is Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1cccc(CC2CCN(CC(=O)c3cc(C)n(-c4ccccc4F)c3C)C2)c1.
What is the InChIKey of 1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is UYEWUQQWSKVMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN4O2/c1-25-18-32(36(43)23-39-15-7-8-16-39)27(3)41(25)31-11-9-10-29(21-31)20-30-14-17-40(22-30)24-37(44)33-19-26(2)42(28(33)4)35-13-6-5-12-34(35)38/h5-6,9-13,18-19,21,30H,7-8,14-17,20,22-24H2,1-4H3.
What are the key properties of 1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone?
1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 594.78 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[[1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyrrolidin-3-yl]methyl]phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 123748452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).