(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

C31H30ClFN4O5 — CID 137497974

IUPAC(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
SMILESCOc1ccc(CN2C(=O)c3cc(C(C)(O)c4cnn(C)c4)cc(F)c3[C@]2(OCC2(O)CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C31H30ClFN4O5/c1-29(39,22-15-35-36(2)17-22)21-12-24-27(25(33)13-21)31(42-18-30(40)10-11-30,20-5-7-23(32)8-6-20)37(28(24)38)16-19-4-9-26(41-3)34-14-19/h4-9,12-15,17,39-40H,10-11,16,18H2,1-3H3/t29?,31-/m1/s1
InChIKeyYHCHSJVYIURCJK-ZGVDRVBQSA-N
MW593.06 g/mol
LogP4.27
Rot. Bonds9

About (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

(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 (PubChem CID 137497974) has the molecular formula C31H30ClFN4O5 and a molecular weight of 593.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137497974
Molecular FormulaC31H30ClFN4O5
Molecular Weight593.06 g/mol
Exact Mass592.19
IUPAC Name(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
SMILESCOc1ccc(CN2C(=O)c3cc(C(C)(O)c4cnn(C)c4)cc(F)c3[C@]2(OCC2(O)CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C31H30ClFN4O5/c1-29(39,22-15-35-36(2)17-22)21-12-24-27(25(33)13-21)31(42-18-30(40)10-11-30,20-5-7-23(32)8-6-20)37(28(24)38)16-19-4-9-26(41-3)34-14-19/h4-9,12-15,17,39-40H,10-11,16,18H2,1-3H3/t29?,31-/m1/s1
InChIKeyYHCHSJVYIURCJK-ZGVDRVBQSA-N
XLogP4.27
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.06
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
CID 159406331
(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)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one
CID 135282963
(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-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]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 156536171
6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 137497981
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
CID 135281493
(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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2C(=O)c3cc(C(C)(O)c4cnn(C)c4)cc(F)c3[C@]2(OCC2(O)CC2)c2ccc(Cl)cc2)cn1.
What is the InChIKey of (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?
The InChIKey is YHCHSJVYIURCJK-ZGVDRVBQSA-N. The full InChI is InChI=1S/C31H30ClFN4O5/c1-29(39,22-15-35-36(2)17-22)21-12-24-27(25(33)13-21)31(42-18-30(40)10-11-30,20-5-7-23(32)8-6-20)37(28(24)38)16-19-4-9-26(41-3)34-14-19/h4-9,12-15,17,39-40H,10-11,16,18H2,1-3H3/t29?,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 593.06 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137497974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).