N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide

C16H25F2N5O2 — CID 172903993

IUPACN-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN(c2cnn(CC(F)F)c(=O)c2)CC1
InChIInChI=1S/C16H25F2N5O2/c1-16(2,3)20-14(24)11-21-4-6-22(7-5-21)12-8-15(25)23(19-9-12)10-13(17)18/h8-9,13H,4-7,10-11H2,1-3H3,(H,20,24)
InChIKeyYCRJWUJFUAUWEV-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.55
Rot. Bonds5

About N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide (PubChem CID 172903993) has the molecular formula C16H25F2N5O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide
PubChem CID172903993
Molecular FormulaC16H25F2N5O2
Molecular Weight357.41 g/mol
Exact Mass357.20
IUPAC NameN-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN(c2cnn(CC(F)F)c(=O)c2)CC1
InChIInChI=1S/C16H25F2N5O2/c1-16(2,3)20-14(24)11-21-4-6-22(7-5-21)12-8-15(25)23(19-9-12)10-13(17)18/h8-9,13H,4-7,10-11H2,1-3H3,(H,20,24)
InChIKeyYCRJWUJFUAUWEV-UHFFFAOYSA-N
XLogP0.55
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide (CID 172903993) is N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCN(c2cnn(CC(F)F)c(=O)c2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide?
The InChIKey is YCRJWUJFUAUWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N5O2/c1-16(2,3)20-14(24)11-21-4-6-22(7-5-21)12-8-15(25)23(19-9-12)10-13(17)18/h8-9,13H,4-7,10-11H2,1-3H3,(H,20,24).
What are the key properties of N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide has a molecular weight of 357.41 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[1-(2,2-difluoroethyl)-6-oxopyridazin-4-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 172903993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).