1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide

C34H35Cl2FN2O7S — CID 154732994

IUPAC1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
SMILESC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C34H35Cl2FN2O7S/c1-32(42,21-9-13-45-14-10-21)23-15-26-29(27(37)16-23)34(22-4-7-24(35)8-5-22,46-19-33(11-12-33)31(38)41)39(30(26)40)18-20-3-6-25(36)17-28(20)47(2,43)44/h3-8,15-17,21,42H,9-14,18-19H2,1-2H3,(H2,38,41)/t32-,34+/m0/s1
InChIKeyWPEIHYLRRFWOGP-UZNNEEJFSA-N
MW705.63 g/mol
LogP5.31
Rot. Bonds10

About 1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide

1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide (PubChem CID 154732994) has the molecular formula C34H35Cl2FN2O7S and a molecular weight of 705.63 g/mol. Its IUPAC name is 1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
PubChem CID154732994
Molecular FormulaC34H35Cl2FN2O7S
Molecular Weight705.63 g/mol
Exact Mass704.15
IUPAC Name1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
SMILESC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C34H35Cl2FN2O7S/c1-32(42,21-9-13-45-14-10-21)23-15-26-29(27(37)16-23)34(22-4-7-24(35)8-5-22,46-19-33(11-12-33)31(38)41)39(30(26)40)18-20-3-6-25(36)17-28(20)47(2,43)44/h3-8,15-17,21,42H,9-14,18-19H2,1-2H3,(H2,38,41)/t32-,34+/m0/s1
InChIKeyWPEIHYLRRFWOGP-UZNNEEJFSA-N
XLogP5.31
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.63
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]benzoic acid;1-[[(1R)-1-(4-chlorophenyl)-2-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;6-[[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 158386097
6-[[(1R)-1-(4-chlorophenyl)-1-[(1-cyanocyclopropyl)methoxy]-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282567
2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid
CID 135281582
(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)-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)-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)-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
1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 135283101
N-[[(1R)-1-(4-chlorophenyl)-2-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide
CID 152599876
(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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide (CID 154732994) is 1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide is C[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of 1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?
The InChIKey is WPEIHYLRRFWOGP-UZNNEEJFSA-N. The full InChI is InChI=1S/C34H35Cl2FN2O7S/c1-32(42,21-9-13-45-14-10-21)23-15-26-29(27(37)16-23)34(22-4-7-24(35)8-5-22,46-19-33(11-12-33)31(38)41)39(30(26)40)18-20-3-6-25(36)17-28(20)47(2,43)44/h3-8,15-17,21,42H,9-14,18-19H2,1-2H3,(H2,38,41)/t32-,34+/m0/s1.
What are the key properties of 1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?
1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide has a molecular weight of 705.63 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 154732994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).