(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one

C32H34Cl2FN3O5 — CID 156536171

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
SMILESCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1)C1(O)CCCCC1
InChIInChI=1S/C32H34Cl2FN3O5/c1-29(41,31(42)9-3-2-4-10-31)21-13-24-27(25(35)14-21)32(20-5-7-22(33)8-6-20,43-19-30(18-39)11-12-30)38(28(24)40)17-26-36-15-23(34)16-37-26/h5-8,13-16,39,41-42H,2-4,9-12,17-19H2,1H3/t29?,32-/m1/s1
InChIKeySAYUJNMKQBSZJX-CUPMVOCTSA-N
MW630.54 g/mol
LogP5.47
Rot. Bonds9

About (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (PubChem CID 156536171) has the molecular formula C32H34Cl2FN3O5 and a molecular weight of 630.54 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
PubChem CID156536171
Molecular FormulaC32H34Cl2FN3O5
Molecular Weight630.54 g/mol
Exact Mass629.19
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
SMILESCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1)C1(O)CCCCC1
InChIInChI=1S/C32H34Cl2FN3O5/c1-29(41,31(42)9-3-2-4-10-31)21-13-24-27(25(35)14-21)32(20-5-7-22(33)8-6-20,43-19-30(18-39)11-12-30)38(28(24)40)17-26-36-15-23(34)16-37-26/h5-8,13-16,39,41-42H,2-4,9-12,17-19H2,1H3/t29?,32-/m1/s1
InChIKeySAYUJNMKQBSZJX-CUPMVOCTSA-N
XLogP5.47
TPSA116.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one with MolForge

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Related Compounds

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1R)-1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 156800865
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one
CID 137497992
(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)-2-[(4-chloro-2-methylsulfinylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 137405340
(3R)-2-[[4-chloro-2-[(R)-methylsulfinyl]phenyl]methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 154732974
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[(2R)-2-hydroxy-1-methoxypropan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 154732976
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
3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 135282912
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylimidazol-4-yl)ethyl]isoindol-1-one
CID 135282939
(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
(3R)-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]isoindol-1-one
CID 137497974
4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 154733001

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (CID 156536171) is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one is CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1)C1(O)CCCCC1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The InChIKey is SAYUJNMKQBSZJX-CUPMVOCTSA-N. The full InChI is InChI=1S/C32H34Cl2FN3O5/c1-29(41,31(42)9-3-2-4-10-31)21-13-24-27(25(35)14-21)32(20-5-7-22(33)8-6-20,43-19-30(18-39)11-12-30)38(28(24)40)17-26-36-15-23(34)16-37-26/h5-8,13-16,39,41-42H,2-4,9-12,17-19H2,1H3/t29?,32-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one has a molecular weight of 630.54 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one is sourced from PubChem (CID 156536171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).