1-[5-[[5-[(4-ethyl-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

C34H35F2N3O — CID 71679043

IUPAC1-[5-[[5-[(4-ethyl-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
SMILESCCc1c(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/C34H35F2N3O/c1-7-27-18(2)33(37-20(27)4)31(23-8-12-25(35)13-9-23)28-16-17-29(39-28)32(24-10-14-26(36)15-11-24)34-19(3)30(22(6)40)21(5)38-34/h8-17,31-32,37-39H,7H2,1-6H3
InChIKeyHDUIZUHGOBWYBU-UHFFFAOYSA-N
MW539.67 g/mol
LogP8.31
Rot. Bonds8

About 1-[5-[[5-[(4-ethyl-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-ethyl-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 71679043) has the molecular formula C34H35F2N3O and a molecular weight of 539.67 g/mol. Its IUPAC name is 1-[5-[[5-[(4-ethyl-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-ethyl-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 CID71679043
Molecular FormulaC34H35F2N3O
Molecular Weight539.67 g/mol
Exact Mass539.27
IUPAC Name1-[5-[[5-[(4-ethyl-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
SMILESCCc1c(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/C34H35F2N3O/c1-7-27-18(2)33(37-20(27)4)31(23-8-12-25(35)13-9-23)28-16-17-29(39-28)32(24-10-14-26(36)15-11-24)34-19(3)30(22(6)40)21(5)38-34/h8-17,31-32,37-39H,7H2,1-6H3
InChIKeyHDUIZUHGOBWYBU-UHFFFAOYSA-N
XLogP8.31
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 1-[5-[[5-[(4-ethyl-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-ethyl-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-ethyl-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 71679043) is 1-[5-[[5-[(4-ethyl-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-ethyl-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-ethyl-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 CCc1c(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-ethyl-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 HDUIZUHGOBWYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N3O/c1-7-27-18(2)33(37-20(27)4)31(23-8-12-25(35)13-9-23)28-16-17-29(39-28)32(24-10-14-26(36)15-11-24)34-19(3)30(22(6)40)21(5)38-34/h8-17,31-32,37-39H,7H2,1-6H3.
What are the key properties of 1-[5-[[5-[(4-ethyl-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-ethyl-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 539.67 g/mol, XLogP of 8.31, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[(4-ethyl-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 71679043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).