2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

C30H29ClF2N4O5 — CID 135282723

IUPAC2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1(F)CCOCC1
InChIInChI=1S/C30H29ClF2N4O5/c1-2-29(40,28(33)7-10-41-11-8-28)21-13-23-26(24(32)14-21)30(42-12-9-38,20-3-5-22(31)6-4-20)37(27(23)39)18-25-35-16-19(15-34)17-36-25/h3-6,13-14,16-17,38,40H,2,7-12,18H2,1H3/t29-,30-/m1/s1
InChIKeyFRAVIXIBGFVNQU-LOYHVIPDSA-N
MW599.03 g/mol
LogP4.12
Rot. Bonds9

About 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (PubChem CID 135282723) has the molecular formula C30H29ClF2N4O5 and a molecular weight of 599.03 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
PubChem CID135282723
Molecular FormulaC30H29ClF2N4O5
Molecular Weight599.03 g/mol
Exact Mass598.18
IUPAC Name2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1(F)CCOCC1
InChIInChI=1S/C30H29ClF2N4O5/c1-2-29(40,28(33)7-10-41-11-8-28)21-13-23-26(24(32)14-21)30(42-12-9-38,20-3-5-22(31)6-4-20)37(27(23)39)18-25-35-16-19(15-34)17-36-25/h3-6,13-14,16-17,38,40H,2,7-12,18H2,1H3/t29-,30-/m1/s1
InChIKeyFRAVIXIBGFVNQU-LOYHVIPDSA-N
XLogP4.12
TPSA128.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.03
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-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-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (CID 135282723) is 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1(F)CCOCC1.
What is the InChIKey of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is FRAVIXIBGFVNQU-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H29ClF2N4O5/c1-2-29(40,28(33)7-10-41-11-8-28)21-13-23-26(24(32)14-21)30(42-12-9-38,20-3-5-22(31)6-4-20)37(27(23)39)18-25-35-16-19(15-34)17-36-25/h3-6,13-14,16-17,38,40H,2,7-12,18H2,1H3/t29-,30-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 599.03 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-(2-hydroxyethoxy)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135282723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).