2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide

C28H32F2N6O3 — CID 142753086

IUPAC2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1c(F)cc(OCCCC2CCN(c3ncc(-c4noc(C(C)C)n4)cn3)CC2)cc1F
InChIInChI=1S/C28H32F2N6O3/c1-5-10-35(4)27(37)24-22(29)14-21(15-23(24)30)38-13-6-7-19-8-11-36(12-9-19)28-31-16-20(17-32-28)25-33-26(18(2)3)39-34-25/h1,14-19H,6-13H2,2-4H3
InChIKeyXJSPSQNJGLXVCX-UHFFFAOYSA-N
MW538.60 g/mol
LogP4.71
Rot. Bonds10

About 2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide

2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide (PubChem CID 142753086) has the molecular formula C28H32F2N6O3 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide
PubChem CID142753086
Molecular FormulaC28H32F2N6O3
Molecular Weight538.60 g/mol
Exact Mass538.25
IUPAC Name2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1c(F)cc(OCCCC2CCN(c3ncc(-c4noc(C(C)C)n4)cn3)CC2)cc1F
InChIInChI=1S/C28H32F2N6O3/c1-5-10-35(4)27(37)24-22(29)14-21(15-23(24)30)38-13-6-7-19-8-11-36(12-9-19)28-31-16-20(17-32-28)25-33-26(18(2)3)39-34-25/h1,14-19H,6-13H2,2-4H3
InChIKeyXJSPSQNJGLXVCX-UHFFFAOYSA-N
XLogP4.71
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide?
The IUPAC name of 2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide (CID 142753086) is 2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide?
The canonical SMILES for 2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide is C#CCN(C)C(=O)c1c(F)cc(OCCCC2CCN(c3ncc(-c4noc(C(C)C)n4)cn3)CC2)cc1F.
What is the InChIKey of 2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide?
The InChIKey is XJSPSQNJGLXVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O3/c1-5-10-35(4)27(37)24-22(29)14-21(15-23(24)30)38-13-6-7-19-8-11-36(12-9-19)28-31-16-20(17-32-28)25-33-26(18(2)3)39-34-25/h1,14-19H,6-13H2,2-4H3.
What are the key properties of 2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide?
2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide has a molecular weight of 538.60 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-methyl-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 142753086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).