(Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid

C26H29FN2O4 — CID 10366600

IUPAC(Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCC(C)(Cc1ccc(F)cc1C#N)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1
InChIInChI=1S/C26H29FN2O4/c1-26(2,14-18-10-11-22(27)13-21(18)15-28)25-32-17-20(7-4-3-5-9-23(30)31)24(33-25)19-8-6-12-29-16-19/h3-4,6,8,10-13,16,20,24-25H,5,7,9,14,17H2,1-2H3,(H,30,31)/b4-3-/t20-,24-,25+/m1/s1
InChIKeyOQZXYHKQDDFAIU-LRZMCVSDSA-N
MW452.53 g/mol
LogP5.20
Rot. Bonds9

About (Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 10366600) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is (Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID10366600
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name(Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCC(C)(Cc1ccc(F)cc1C#N)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1
InChIInChI=1S/C26H29FN2O4/c1-26(2,14-18-10-11-22(27)13-21(18)15-28)25-32-17-20(7-4-3-5-9-23(30)31)24(33-25)19-8-6-12-29-16-19/h3-4,6,8,10-13,16,20,24-25H,5,7,9,14,17H2,1-2H3,(H,30,31)/b4-3-/t20-,24-,25+/m1/s1
InChIKeyOQZXYHKQDDFAIU-LRZMCVSDSA-N
XLogP5.20
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10005110
(Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 67786588
(Z)-6-[(2S,4S,5R)-2-[2-(2-methylsulfanylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10411803
methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
CID 10343751
(Z)-6-[(2S,4S,5R)-2-[2-(2-methylsulfonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10028500
(Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10322440
(Z)-6-[(2S,4S,5R)-2-(furan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10088804
(Z)-6-[(2S,4S,5R)-2-(6-chloro-4-oxochromen-3-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 25005457
methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
CID 10454651
(Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 70374967
7-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-yloxolan-3-yl]hept-4-enoic acid
CID 67797765
6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287131

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid (CID 10366600) is (Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid is CC(C)(Cc1ccc(F)cc1C#N)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1.
What is the InChIKey of (Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is OQZXYHKQDDFAIU-LRZMCVSDSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-26(2,14-18-10-11-22(27)13-21(18)15-28)25-32-17-20(7-4-3-5-9-23(30)31)24(33-25)19-8-6-12-29-16-19/h3-4,6,8,10-13,16,20,24-25H,5,7,9,14,17H2,1-2H3,(H,30,31)/b4-3-/t20-,24-,25+/m1/s1.
What are the key properties of (Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 452.53 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 10366600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).