2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

C32H34ClFN4O5 — CID 137497976

IUPAC2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OC[C@@H](C)O)c1ccc(Cl)cc1)C1CCC(O)CC1
InChIInChI=1S/C32H34ClFN4O5/c1-3-31(42,21-6-10-25(40)11-7-21)23-12-26-29(27(34)13-23)32(43-18-19(2)39,22-4-8-24(33)9-5-22)38(30(26)41)17-28-36-15-20(14-35)16-37-28/h4-5,8-9,12-13,15-16,19,21,25,39-40,42H,3,6-7,10-11,17-18H2,1-2H3/t19-,21?,25?,31?,32-/m1/s1
InChIKeyMFJXVQCJOJBJSN-AZKWBZIASA-N
MW609.10 g/mol
LogP4.54
Rot. Bonds9

About 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (PubChem CID 137497976) has the molecular formula C32H34ClFN4O5 and a molecular weight of 609.10 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
PubChem CID137497976
Molecular FormulaC32H34ClFN4O5
Molecular Weight609.10 g/mol
Exact Mass608.22
IUPAC Name2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OC[C@@H](C)O)c1ccc(Cl)cc1)C1CCC(O)CC1
InChIInChI=1S/C32H34ClFN4O5/c1-3-31(42,21-6-10-25(40)11-7-21)23-12-26-29(27(34)13-23)32(43-18-19(2)39,22-4-8-24(33)9-5-22)38(30(26)41)17-28-36-15-20(14-35)16-37-28/h4-5,8-9,12-13,15-16,19,21,25,39-40,42H,3,6-7,10-11,17-18H2,1-2H3/t19-,21?,25?,31?,32-/m1/s1
InChIKeyMFJXVQCJOJBJSN-AZKWBZIASA-N
XLogP4.54
TPSA139.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.10
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-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-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (CID 137497976) is 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OC[C@@H](C)O)c1ccc(Cl)cc1)C1CCC(O)CC1.
What is the InChIKey of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is MFJXVQCJOJBJSN-AZKWBZIASA-N. The full InChI is InChI=1S/C32H34ClFN4O5/c1-3-31(42,21-6-10-25(40)11-7-21)23-12-26-29(27(34)13-23)32(43-18-19(2)39,22-4-8-24(33)9-5-22)38(30(26)41)17-28-36-15-20(14-35)16-37-28/h4-5,8-9,12-13,15-16,19,21,25,39-40,42H,3,6-7,10-11,17-18H2,1-2H3/t19-,21?,25?,31?,32-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 609.10 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 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-[1-hydroxy-1-(4-hydroxycyclohexyl)propyl]-1-[(2R)-2-hydroxypropoxy]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 137497976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).