4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C24H27F2N5O3 — CID 71515705

IUPAC4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C24H27F2N5O3/c1-30(2)10-3-4-11-34-24(33)28-20-7-5-6-17(12-20)16-31-23(32)9-8-22(29-31)27-21-14-18(25)13-19(26)15-21/h5-9,12-15H,3-4,10-11,16H2,1-2H3,(H,27,29)(H,28,33)
InChIKeyWHSCVUUVANKVBK-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.20
Rot. Bonds10

About 4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 71515705) has the molecular formula C24H27F2N5O3 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID71515705
Molecular FormulaC24H27F2N5O3
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C24H27F2N5O3/c1-30(2)10-3-4-11-34-24(33)28-20-7-5-6-17(12-20)16-31-23(32)9-8-22(29-31)27-21-14-18(25)13-19(26)15-21/h5-9,12-15H,3-4,10-11,16H2,1-2H3,(H,27,29)(H,28,33)
InChIKeyWHSCVUUVANKVBK-UHFFFAOYSA-N
XLogP4.20
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 71515705) is 4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cc(F)cc(F)c3)ccc2=O)c1.
What is the InChIKey of 4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is WHSCVUUVANKVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O3/c1-30(2)10-3-4-11-34-24(33)28-20-7-5-6-17(12-20)16-31-23(32)9-8-22(29-31)27-21-14-18(25)13-19(26)15-21/h5-9,12-15H,3-4,10-11,16H2,1-2H3,(H,27,29)(H,28,33).
What are the key properties of 4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 471.51 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 71515705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).