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

C30H33ClF2N4O — CID 56666419

IUPAC3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one
SMILESCC(C1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1)N1CCC(F)(F)C1
InChIInChI=1S/C30H33ClF2N4O/c1-21(36-18-14-29(32,33)20-36)22-11-16-35(17-12-22)27(38)10-13-30(23-6-8-24(31)9-7-23)26-5-3-2-4-25(26)28-34-15-19-37(28)30/h2-9,15,19,21-22H,10-14,16-18,20H2,1H3
InChIKeyJDVSLSGSBKIBLY-UHFFFAOYSA-N
MW539.07 g/mol
LogP6.06
Rot. Bonds6

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

3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one (PubChem CID 56666419) has the molecular formula C30H33ClF2N4O and a molecular weight of 539.07 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one
PubChem CID56666419
Molecular FormulaC30H33ClF2N4O
Molecular Weight539.07 g/mol
Exact Mass538.23
IUPAC Name3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one
SMILESCC(C1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1)N1CCC(F)(F)C1
InChIInChI=1S/C30H33ClF2N4O/c1-21(36-18-14-29(32,33)20-36)22-11-16-35(17-12-22)27(38)10-13-30(23-6-8-24(31)9-7-23)26-5-3-2-4-25(26)28-34-15-19-37(28)30/h2-9,15,19,21-22H,10-14,16-18,20H2,1H3
InChIKeyJDVSLSGSBKIBLY-UHFFFAOYSA-N
XLogP6.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.07
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one (CID 56666419) is 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one is CC(C1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1)N1CCC(F)(F)C1.
What is the InChIKey of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one?
The InChIKey is JDVSLSGSBKIBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N4O/c1-21(36-18-14-29(32,33)20-36)22-11-16-35(17-12-22)27(38)10-13-30(23-6-8-24(31)9-7-23)26-5-3-2-4-25(26)28-34-15-19-37(28)30/h2-9,15,19,21-22H,10-14,16-18,20H2,1H3.
What are the key properties of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one?
3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one has a molecular weight of 539.07 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56666419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).