2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile

C28H30FN5O3 — CID 11260612

IUPAC2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncccn4n3)C(=O)O2)cc1F
InChIInChI=1S/C28H30FN5O3/c1-27(2,17-30)21-9-8-18(14-22(21)29)10-11-28(19-6-3-4-7-19)16-23(35)20(25(36)37-28)15-24-32-26-31-12-5-13-34(26)33-24/h5,8-9,12-14,19-20H,3-4,6-7,10-11,15-16H2,1-2H3
InChIKeyTWDSJPZEAXRDOK-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.30
Rot. Bonds7

About 2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile

2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile (PubChem CID 11260612) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
PubChem CID11260612
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncccn4n3)C(=O)O2)cc1F
InChIInChI=1S/C28H30FN5O3/c1-27(2,17-30)21-9-8-18(14-22(21)29)10-11-28(19-6-3-4-7-19)16-23(35)20(25(36)37-28)15-24-32-26-31-12-5-13-34(26)33-24/h5,8-9,12-14,19-20H,3-4,6-7,10-11,15-16H2,1-2H3
InChIKeyTWDSJPZEAXRDOK-UHFFFAOYSA-N
XLogP4.30
TPSA110.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile (CID 11260612) is 2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncccn4n3)C(=O)O2)cc1F.
What is the InChIKey of 2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is TWDSJPZEAXRDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-27(2,17-30)21-9-8-18(14-22(21)29)10-11-28(19-6-3-4-7-19)16-23(35)20(25(36)37-28)15-24-32-26-31-12-5-13-34(26)33-24/h5,8-9,12-14,19-20H,3-4,6-7,10-11,15-16H2,1-2H3.
What are the key properties of 2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 503.58 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 11260612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).