[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C29H34FN3O2 — CID 24880236

IUPAC[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2c(C)cn(Cc3ccc(F)cc3)c2C(=O)N2CCCC2CN2CCCC2)cc1
InChIInChI=1S/C29H34FN3O2/c1-21-18-32(19-22-7-11-24(30)12-8-22)28(27(21)23-9-13-26(35-2)14-10-23)29(34)33-17-5-6-25(33)20-31-15-3-4-16-31/h7-14,18,25H,3-6,15-17,19-20H2,1-2H3
InChIKeyJRWQOMDWYQHPMR-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.36
Rot. Bonds7

About [1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 24880236) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID24880236
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Name[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2c(C)cn(Cc3ccc(F)cc3)c2C(=O)N2CCCC2CN2CCCC2)cc1
InChIInChI=1S/C29H34FN3O2/c1-21-18-32(19-22-7-11-24(30)12-8-22)28(27(21)23-9-13-26(35-2)14-10-23)29(34)33-17-5-6-25(33)20-31-15-3-4-16-31/h7-14,18,25H,3-6,15-17,19-20H2,1-2H3
InChIKeyJRWQOMDWYQHPMR-UHFFFAOYSA-N
XLogP5.36
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 24880236) is [1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is COc1ccc(-c2c(C)cn(Cc3ccc(F)cc3)c2C(=O)N2CCCC2CN2CCCC2)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JRWQOMDWYQHPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-21-18-32(19-22-7-11-24(30)12-8-22)28(27(21)23-9-13-26(35-2)14-10-23)29(34)33-17-5-6-25(33)20-31-15-3-4-16-31/h7-14,18,25H,3-6,15-17,19-20H2,1-2H3.
What are the key properties of [1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 475.61 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24880236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).