3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one

C29H31BrF2N4O — CID 46205934

IUPAC3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(CN2CCC(F)(F)C2)CC1
InChIInChI=1S/C29H31BrF2N4O/c30-23-7-5-22(6-8-23)29(25-4-2-1-3-24(25)27-33-14-18-36(27)29)12-9-26(37)35-15-10-21(11-16-35)19-34-17-13-28(31,32)20-34/h1-8,14,18,21H,9-13,15-17,19-20H2
InChIKeyPSTLSIHOUGYPBS-UHFFFAOYSA-N
MW569.49 g/mol
LogP5.78
Rot. Bonds6

About 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one

3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 46205934) has the molecular formula C29H31BrF2N4O and a molecular weight of 569.49 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID46205934
Molecular FormulaC29H31BrF2N4O
Molecular Weight569.49 g/mol
Exact Mass568.16
IUPAC Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(CN2CCC(F)(F)C2)CC1
InChIInChI=1S/C29H31BrF2N4O/c30-23-7-5-22(6-8-23)29(25-4-2-1-3-24(25)27-33-14-18-36(27)29)12-9-26(37)35-15-10-21(11-16-35)19-34-17-13-28(31,32)20-34/h1-8,14,18,21H,9-13,15-17,19-20H2
InChIKeyPSTLSIHOUGYPBS-UHFFFAOYSA-N
XLogP5.78
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one (CID 46205934) is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one is O=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(CN2CCC(F)(F)C2)CC1.
What is the InChIKey of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is PSTLSIHOUGYPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrF2N4O/c30-23-7-5-22(6-8-23)29(25-4-2-1-3-24(25)27-33-14-18-36(27)29)12-9-26(37)35-15-10-21(11-16-35)19-34-17-13-28(31,32)20-34/h1-8,14,18,21H,9-13,15-17,19-20H2.
What are the key properties of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one?
3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 569.49 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 46205934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).