2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

C29H28ClFN4O4 — CID 163407657

IUPAC2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
SMILESCCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClFN4O4/c1-3-27(2,38)20-10-22-25(23(31)11-20)29(19-4-6-21(30)7-5-19,39-17-28(16-36)8-9-28)35(26(22)37)15-24-33-13-18(12-32)14-34-24/h4-7,10-11,13-14,36,38H,3,8-9,15-17H2,1-2H3/t27?,29-/m1/s1
InChIKeyXFDBIZMVEPJQIF-ZBAATNBSSA-N
MW551.02 g/mol
LogP4.40
Rot. Bonds9

About 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (PubChem CID 163407657) has the molecular formula C29H28ClFN4O4 and a molecular weight of 551.02 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
PubChem CID163407657
Molecular FormulaC29H28ClFN4O4
Molecular Weight551.02 g/mol
Exact Mass550.18
IUPAC Name2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
SMILESCCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClFN4O4/c1-3-27(2,38)20-10-22-25(23(31)11-20)29(19-4-6-21(30)7-5-19,39-17-28(16-36)8-9-28)35(26(22)37)15-24-33-13-18(12-32)14-34-24/h4-7,10-11,13-14,36,38H,3,8-9,15-17H2,1-2H3/t27?,29-/m1/s1
InChIKeyXFDBIZMVEPJQIF-ZBAATNBSSA-N
XLogP4.40
TPSA119.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (CID 163407657) is 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is CCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is XFDBIZMVEPJQIF-ZBAATNBSSA-N. The full InChI is InChI=1S/C29H28ClFN4O4/c1-3-27(2,38)20-10-22-25(23(31)11-20)29(19-4-6-21(30)7-5-19,39-17-28(16-36)8-9-28)35(26(22)37)15-24-33-13-18(12-32)14-34-24/h4-7,10-11,13-14,36,38H,3,8-9,15-17H2,1-2H3/t27?,29-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 551.02 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-(2-hydroxybutan-2-yl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 163407657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).