(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one

C33H33Cl2F2N3O4 — CID 175309509

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@H]1CCC(=O)C1)c1ccc(Cl)cc1)C1(F)CCNCC1
InChIInChI=1S/C33H33Cl2F2N3O4/c1-2-32(43,31(37)11-13-38-14-12-31)21-15-27-29(28(36)16-21)33(20-3-5-22(34)6-4-20,44-26-10-9-25(41)17-26)40(30(27)42)19-24-8-7-23(35)18-39-24/h3-8,15-16,18,26,38,43H,2,9-14,17,19H2,1H3/t26-,32?,33+/m0/s1
InChIKeyYBYMTBAHMCJHOV-UBORAUAPSA-N
MW644.55 g/mol
LogP6.21
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one (PubChem CID 175309509) has the molecular formula C33H33Cl2F2N3O4 and a molecular weight of 644.55 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
PubChem CID175309509
Molecular FormulaC33H33Cl2F2N3O4
Molecular Weight644.55 g/mol
Exact Mass643.18
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@H]1CCC(=O)C1)c1ccc(Cl)cc1)C1(F)CCNCC1
InChIInChI=1S/C33H33Cl2F2N3O4/c1-2-32(43,31(37)11-13-38-14-12-31)21-15-27-29(28(36)16-21)33(20-3-5-22(34)6-4-20,44-26-10-9-25(41)17-26)40(30(27)42)19-24-8-7-23(35)18-39-24/h3-8,15-16,18,26,38,43H,2,9-14,17,19H2,1H3/t26-,32?,33+/m0/s1
InChIKeyYBYMTBAHMCJHOV-UBORAUAPSA-N
XLogP6.21
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.55
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one with MolForge

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Related Compounds

6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 175309496
6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 175309514
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
CID 175309472
6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 142440651
3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one
CID 145283200
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145283199
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-[(2R)-2-hydroxypropoxy]isoindol-1-one
CID 135282403
N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide
CID 150029434
6-[[1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-(1-hydroxy-1-piperidin-4-ylethyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282959
6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 137498006
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one
CID 137498019
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
CID 135282598

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one (CID 175309509) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one is CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@H]1CCC(=O)C1)c1ccc(Cl)cc1)C1(F)CCNCC1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one?
The InChIKey is YBYMTBAHMCJHOV-UBORAUAPSA-N. The full InChI is InChI=1S/C33H33Cl2F2N3O4/c1-2-32(43,31(37)11-13-38-14-12-31)21-15-27-29(28(36)16-21)33(20-3-5-22(34)6-4-20,44-26-10-9-25(41)17-26)40(30(27)42)19-24-8-7-23(35)18-39-24/h3-8,15-16,18,26,38,43H,2,9-14,17,19H2,1H3/t26-,32?,33+/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one has a molecular weight of 644.55 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one is sourced from PubChem (CID 175309509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).