2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile

C32H38FN5O3 — CID 68866460

IUPAC2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
InChIInChI=1S/C32H38FN5O3/c1-5-31(6-2,19-34)25-12-11-22(16-26(25)33)13-14-32(23-9-7-8-10-23)18-27(39)24(29(40)41-32)17-28-36-30-35-20(3)15-21(4)38(30)37-28/h11-12,15-16,23-24H,5-10,13-14,17-18H2,1-4H3
InChIKeyUSZWVNBDYYFXBZ-UHFFFAOYSA-N
MW559.69 g/mol
LogP5.70
Rot. Bonds9

About 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile

2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile (PubChem CID 68866460) has the molecular formula C32H38FN5O3 and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile
PubChem CID68866460
Molecular FormulaC32H38FN5O3
Molecular Weight559.69 g/mol
Exact Mass559.30
IUPAC Name2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
InChIInChI=1S/C32H38FN5O3/c1-5-31(6-2,19-34)25-12-11-22(16-26(25)33)13-14-32(23-9-7-8-10-23)18-27(39)24(29(40)41-32)17-28-36-30-35-20(3)15-21(4)38(30)37-28/h11-12,15-16,23-24H,5-10,13-14,17-18H2,1-4H3
InChIKeyUSZWVNBDYYFXBZ-UHFFFAOYSA-N
XLogP5.70
TPSA110.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 55.70
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-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?
The IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile (CID 68866460) is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile.
What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?
The canonical SMILES for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile is CCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F.
What is the InChIKey of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?
The InChIKey is USZWVNBDYYFXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O3/c1-5-31(6-2,19-34)25-12-11-22(16-26(25)33)13-14-32(23-9-7-8-10-23)18-27(39)24(29(40)41-32)17-28-36-30-35-20(3)15-21(4)38(30)37-28/h11-12,15-16,23-24H,5-10,13-14,17-18H2,1-4H3.
What are the key properties of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?
2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile has a molecular weight of 559.69 g/mol, XLogP of 5.70, 9 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-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile is sourced from PubChem (CID 68866460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).