2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile

C28H29ClFN5O3 — CID 11398566

IUPAC2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C28H29ClFN5O3/c1-27(2,16-31)21-8-7-17(11-22(21)30)9-10-28(18-5-3-4-6-18)13-23(36)20(25(37)38-28)12-24-33-26-32-14-19(29)15-35(26)34-24/h7-8,11,14-15,18,20H,3-6,9-10,12-13H2,1-2H3
InChIKeyWCVXLDLBIJYJDN-UHFFFAOYSA-N
MW538.02 g/mol
LogP4.95
Rot. Bonds7

About 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile

2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile (PubChem CID 11398566) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
PubChem CID11398566
Molecular FormulaC28H29ClFN5O3
Molecular Weight538.02 g/mol
Exact Mass537.19
IUPAC Name2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C28H29ClFN5O3/c1-27(2,16-31)21-8-7-17(11-22(21)30)9-10-28(18-5-3-4-6-18)13-23(36)20(25(37)38-28)12-24-33-26-32-14-19(29)15-35(26)34-24/h7-8,11,14-15,18,20H,3-6,9-10,12-13H2,1-2H3
InChIKeyWCVXLDLBIJYJDN-UHFFFAOYSA-N
XLogP4.95
TPSA110.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 54.95
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-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile (CID 11398566) is 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F.
What is the InChIKey of 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is WCVXLDLBIJYJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-27(2,16-31)21-8-7-17(11-22(21)30)9-10-28(18-5-3-4-6-18)13-23(36)20(25(37)38-28)12-24-33-26-32-14-19(29)15-35(26)34-24/h7-8,11,14-15,18,20H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 538.02 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 11398566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).