4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide

C17H17BrF2N4O3 — CID 50916175

IUPAC4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide
SMILESCn1nccc(NC(=O)N2CCC(Oc3cc(F)c(F)cc3Br)CC2)c1=O
InChIInChI=1S/C17H17BrF2N4O3/c1-23-16(25)14(2-5-21-23)22-17(26)24-6-3-10(4-7-24)27-15-9-13(20)12(19)8-11(15)18/h2,5,8-10H,3-4,6-7H2,1H3,(H,22,26)
InChIKeyMHAPGUZEWFWMMW-UHFFFAOYSA-N
MW443.25 g/mol
LogP2.90
Rot. Bonds3

About 4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide

4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide (PubChem CID 50916175) has the molecular formula C17H17BrF2N4O3 and a molecular weight of 443.25 g/mol. Its IUPAC name is 4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide
PubChem CID50916175
Molecular FormulaC17H17BrF2N4O3
Molecular Weight443.25 g/mol
Exact Mass442.05
IUPAC Name4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide
SMILESCn1nccc(NC(=O)N2CCC(Oc3cc(F)c(F)cc3Br)CC2)c1=O
InChIInChI=1S/C17H17BrF2N4O3/c1-23-16(25)14(2-5-21-23)22-17(26)24-6-3-10(4-7-24)27-15-9-13(20)12(19)8-11(15)18/h2,5,8-10H,3-4,6-7H2,1H3,(H,22,26)
InChIKeyMHAPGUZEWFWMMW-UHFFFAOYSA-N
XLogP2.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-fluoro-5-(trifluoromethyl)phenoxy]-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide
CID 50915680
4-(2,5-dichlorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide
CID 50915837
4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
CID 50917622
4-(3,4-difluorophenoxy)-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide;molecular hydrogen
CID 156741733
4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
CID 50917448
N-(4-bromo-3-fluorophenyl)-4-methoxypiperidine-1-carboxamide
CID 171854822
4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol
CID 59321670
(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-(3-fluoro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 129477628
4-[(3-bromo-2-pyridinyl)oxy]-N-(2,3-dimethoxyphenyl)piperidine-1-carboxamide
CID 71799516
4-methyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]piperazine-1-carboxamide
CID 118063803
4-[4-(2-fluorophenoxy)piperidin-1-yl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 90616963
4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one
CID 50917999

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide?
The IUPAC name of 4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide (CID 50916175) is 4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide is Cn1nccc(NC(=O)N2CCC(Oc3cc(F)c(F)cc3Br)CC2)c1=O.
What is the InChIKey of 4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide?
The InChIKey is MHAPGUZEWFWMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N4O3/c1-23-16(25)14(2-5-21-23)22-17(26)24-6-3-10(4-7-24)27-15-9-13(20)12(19)8-11(15)18/h2,5,8-10H,3-4,6-7H2,1H3,(H,22,26).
What are the key properties of 4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide?
4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide has a molecular weight of 443.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,5-difluorophenoxy)-N-(2-methyl-3-oxopyridazin-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 50916175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).