2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide

C27H34F3N7O2 — CID 142753190

IUPAC2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide
SMILESCC(C)Cc1nc(-c2cnc(N3CCC(CCCNc4cc(F)c(C(=O)NCCF)c(F)c4)CC3)nc2)no1
InChIInChI=1S/C27H34F3N7O2/c1-17(2)12-23-35-25(36-39-23)19-15-33-27(34-16-19)37-10-5-18(6-11-37)4-3-8-31-20-13-21(29)24(22(30)14-20)26(38)32-9-7-28/h13-18,31H,3-12H2,1-2H3,(H,32,38)
InChIKeyKRVJEBWOBNJNJA-UHFFFAOYSA-N
MW545.61 g/mol
LogP4.81
Rot. Bonds12

About 2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide

2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide (PubChem CID 142753190) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide
PubChem CID142753190
Molecular FormulaC27H34F3N7O2
Molecular Weight545.61 g/mol
Exact Mass545.27
IUPAC Name2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide
SMILESCC(C)Cc1nc(-c2cnc(N3CCC(CCCNc4cc(F)c(C(=O)NCCF)c(F)c4)CC3)nc2)no1
InChIInChI=1S/C27H34F3N7O2/c1-17(2)12-23-35-25(36-39-23)19-15-33-27(34-16-19)37-10-5-18(6-11-37)4-3-8-31-20-13-21(29)24(22(30)14-20)26(38)32-9-7-28/h13-18,31H,3-12H2,1-2H3,(H,32,38)
InChIKeyKRVJEBWOBNJNJA-UHFFFAOYSA-N
XLogP4.81
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide?
The IUPAC name of 2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide (CID 142753190) is 2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide.
What is the SMILES notation for 2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide?
The canonical SMILES for 2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide is CC(C)Cc1nc(-c2cnc(N3CCC(CCCNc4cc(F)c(C(=O)NCCF)c(F)c4)CC3)nc2)no1.
What is the InChIKey of 2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide?
The InChIKey is KRVJEBWOBNJNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O2/c1-17(2)12-23-35-25(36-39-23)19-15-33-27(34-16-19)37-10-5-18(6-11-37)4-3-8-31-20-13-21(29)24(22(30)14-20)26(38)32-9-7-28/h13-18,31H,3-12H2,1-2H3,(H,32,38).
What are the key properties of 2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide?
2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide has a molecular weight of 545.61 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(2-fluoroethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzamide is sourced from PubChem (CID 142753190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).