N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide

C16H25F2N5O — CID 84592607

IUPACN-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCN(CC(F)F)CC2)nn1
InChIInChI=1S/C16H25F2N5O/c1-16(2,3)12-5-6-14(21-20-12)19-15(24)23-8-4-7-22(9-10-23)11-13(17)18/h5-6,13H,4,7-11H2,1-3H3,(H,19,21,24)
InChIKeyFPHDLEIJTBZIRV-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.58
Rot. Bonds3

About N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide

N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 84592607) has the molecular formula C16H25F2N5O and a molecular weight of 341.41 g/mol. Its IUPAC name is N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID84592607
Molecular FormulaC16H25F2N5O
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC NameN-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCN(CC(F)F)CC2)nn1
InChIInChI=1S/C16H25F2N5O/c1-16(2,3)12-5-6-14(21-20-12)19-15(24)23-8-4-7-22(9-10-23)11-13(17)18/h5-6,13H,4,7-11H2,1-3H3,(H,19,21,24)
InChIKeyFPHDLEIJTBZIRV-UHFFFAOYSA-N
XLogP2.58
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide (CID 84592607) is N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCCN(CC(F)F)CC2)nn1.
What is the InChIKey of N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is FPHDLEIJTBZIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N5O/c1-16(2,3)12-5-6-14(21-20-12)19-15(24)23-8-4-7-22(9-10-23)11-13(17)18/h5-6,13H,4,7-11H2,1-3H3,(H,19,21,24).
What are the key properties of N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide?
N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butylpyridazin-3-yl)-4-(2,2-difluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 84592607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).