1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C34H33F2N3O2 — CID 71678191

IUPAC1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3ccc(F)cc3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c1C
InChIInChI=1S/C34H33F2N3O2/c1-17-29(21(5)40)19(3)37-33(17)31(23-7-11-25(35)12-8-23)27-15-16-28(39-27)32(24-9-13-26(36)14-10-24)34-18(2)30(22(6)41)20(4)38-34/h7-16,31-32,37-39H,1-6H3
InChIKeyINZYYMQNMXAVTP-UHFFFAOYSA-N
MW553.65 g/mol
LogP7.95
Rot. Bonds8

About 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71678191) has the molecular formula C34H33F2N3O2 and a molecular weight of 553.65 g/mol. Its IUPAC name is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71678191
Molecular FormulaC34H33F2N3O2
Molecular Weight553.65 g/mol
Exact Mass553.25
IUPAC Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3ccc(F)cc3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c1C
InChIInChI=1S/C34H33F2N3O2/c1-17-29(21(5)40)19(3)37-33(17)31(23-7-11-25(35)12-8-23)27-15-16-28(39-27)32(24-9-13-26(36)14-10-24)34-18(2)30(22(6)41)20(4)38-34/h7-16,31-32,37-39H,1-6H3
InChIKeyINZYYMQNMXAVTP-UHFFFAOYSA-N
XLogP7.95
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71678191) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3ccc(F)cc3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c1C.
What is the InChIKey of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is INZYYMQNMXAVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N3O2/c1-17-29(21(5)40)19(3)37-33(17)31(23-7-11-25(35)12-8-23)27-15-16-28(39-27)32(24-9-13-26(36)14-10-24)34-18(2)30(22(6)41)20(4)38-34/h7-16,31-32,37-39H,1-6H3.
What are the key properties of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 553.65 g/mol, XLogP of 7.95, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71678191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).