2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone

C30H28F2N4O — CID 147743758

IUPAC2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone
SMILESCN1C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccn4ccnc4c2)=NC3)C[C@H](Cc2c(F)cccc2F)C1
InChIInChI=1S/C30H28F2N4O/c1-35-17-19(12-25-26(31)3-2-4-27(25)32)11-20(18-35)13-28(37)21-5-6-23-16-34-30(24(23)14-21)22-7-9-36-10-8-33-29(36)15-22/h2-10,14-15,19-20H,11-13,16-18H2,1H3/t19-,20-/m1/s1
InChIKeyHAVQIBFWHOEZLY-WOJBJXKFSA-N
MW498.58 g/mol
LogP5.35
Rot. Bonds6

About 2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone

2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone (PubChem CID 147743758) has the molecular formula C30H28F2N4O and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone.

Molecular Properties

Compound Name2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone
PubChem CID147743758
Molecular FormulaC30H28F2N4O
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone
SMILESCN1C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccn4ccnc4c2)=NC3)C[C@H](Cc2c(F)cccc2F)C1
InChIInChI=1S/C30H28F2N4O/c1-35-17-19(12-25-26(31)3-2-4-27(25)32)11-20(18-35)13-28(37)21-5-6-23-16-34-30(24(23)14-21)22-7-9-36-10-8-33-29(36)15-22/h2-10,14-15,19-20H,11-13,16-18H2,1H3/t19-,20-/m1/s1
InChIKeyHAVQIBFWHOEZLY-WOJBJXKFSA-N
XLogP5.35
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone with MolForge

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Related Compounds

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(2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo(1,2-a)Pyridin-3-Yl)-Phenyl-Methanone
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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone?
The IUPAC name of 2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone (CID 147743758) is 2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone.
What is the SMILES notation for 2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone?
The canonical SMILES for 2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone is CN1C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccn4ccnc4c2)=NC3)C[C@H](Cc2c(F)cccc2F)C1.
What is the InChIKey of 2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone?
The InChIKey is HAVQIBFWHOEZLY-WOJBJXKFSA-N. The full InChI is InChI=1S/C30H28F2N4O/c1-35-17-19(12-25-26(31)3-2-4-27(25)32)11-20(18-35)13-28(37)21-5-6-23-16-34-30(24(23)14-21)22-7-9-36-10-8-33-29(36)15-22/h2-10,14-15,19-20H,11-13,16-18H2,1H3/t19-,20-/m1/s1.
What are the key properties of 2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone?
2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone has a molecular weight of 498.58 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone is sourced from PubChem (CID 147743758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).