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

C29H32FN5O3 — CID 11352861

IUPAC2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCc1cnc2nc(CC3C(=O)CC(CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H32FN5O3/c1-18-15-32-27-33-25(34-35(27)16-18)13-21-24(36)14-29(38-26(21)37,20-6-4-5-7-20)11-10-19-8-9-22(23(30)12-19)28(2,3)17-31/h8-9,12,15-16,20-21H,4-7,10-11,13-14H2,1-3H3
InChIKeyNPGGCRSEWDCBFP-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.61
Rot. Bonds7

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

2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile (PubChem CID 11352861) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
PubChem CID11352861
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCc1cnc2nc(CC3C(=O)CC(CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H32FN5O3/c1-18-15-32-27-33-25(34-35(27)16-18)13-21-24(36)14-29(38-26(21)37,20-6-4-5-7-20)11-10-19-8-9-22(23(30)12-19)28(2,3)17-31/h8-9,12,15-16,20-21H,4-7,10-11,13-14H2,1-3H3
InChIKeyNPGGCRSEWDCBFP-UHFFFAOYSA-N
XLogP4.61
TPSA110.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.61
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-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile (CID 11352861) is 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile is Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nn2c1.
What is the InChIKey of 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is NPGGCRSEWDCBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-18-15-32-27-33-25(34-35(27)16-18)13-21-24(36)14-29(38-26(21)37,20-6-4-5-7-20)11-10-19-8-9-22(23(30)12-19)28(2,3)17-31/h8-9,12,15-16,20-21H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 517.61 g/mol, XLogP of 4.61, 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-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 11352861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).