1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile

C28H24Cl2FN3O3 — CID 135282252

IUPAC1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(C#N)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl2FN3O3/c1-26(2,36)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,37-16-27(15-32)9-10-27)34(25(22)35)14-21-8-7-20(30)13-33-21/h3-8,11-13,36H,9-10,14,16H2,1-2H3/t28-/m1/s1
InChIKeySDYAVTVYKUWXES-MUUNZHRXSA-N
MW540.42 g/mol
LogP5.93
Rot. Bonds7

About 1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile

1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 135282252) has the molecular formula C28H24Cl2FN3O3 and a molecular weight of 540.42 g/mol. Its IUPAC name is 1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
PubChem CID135282252
Molecular FormulaC28H24Cl2FN3O3
Molecular Weight540.42 g/mol
Exact Mass539.12
IUPAC Name1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(C#N)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl2FN3O3/c1-26(2,36)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,37-16-27(15-32)9-10-27)34(25(22)35)14-21-8-7-20(30)13-33-21/h3-8,11-13,36H,9-10,14,16H2,1-2H3/t28-/m1/s1
InChIKeySDYAVTVYKUWXES-MUUNZHRXSA-N
XLogP5.93
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.42
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 135282252) is 1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile is CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(C#N)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile?
The InChIKey is SDYAVTVYKUWXES-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H24Cl2FN3O3/c1-26(2,36)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,37-16-27(15-32)9-10-27)34(25(22)35)14-21-8-7-20(30)13-33-21/h3-8,11-13,36H,9-10,14,16H2,1-2H3/t28-/m1/s1.
What are the key properties of 1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile?
1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 540.42 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 135282252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).