N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide

C18H21BrN4O2 — CID 133303678

IUPACN-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCn1ncc(NCc2cccc(NC(=O)C3CCCC3)c2)c(Br)c1=O
InChIInChI=1S/C18H21BrN4O2/c1-23-18(25)16(19)15(11-21-23)20-10-12-5-4-8-14(9-12)22-17(24)13-6-2-3-7-13/h4-5,8-9,11,13,20H,2-3,6-7,10H2,1H3,(H,22,24)
InChIKeyKYIQHOKJQMQBRE-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.28
Rot. Bonds5

About N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 133303678) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID133303678
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC NameN-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCn1ncc(NCc2cccc(NC(=O)C3CCCC3)c2)c(Br)c1=O
InChIInChI=1S/C18H21BrN4O2/c1-23-18(25)16(19)15(11-21-23)20-10-12-5-4-8-14(9-12)22-17(24)13-6-2-3-7-13/h4-5,8-9,11,13,20H,2-3,6-7,10H2,1H3,(H,22,24)
InChIKeyKYIQHOKJQMQBRE-UHFFFAOYSA-N
XLogP3.28
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 133303650
N-[3-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 133396952
N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide
CID 137261469
4-bromo-2-methyl-5-[[4-(piperidine-1-carbonyl)phenyl]methylamino]pyridazin-3-one
CID 133303079
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
CID 21067621
N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 154745116
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125
N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclopentanecarboxamide
CID 110916589
N-[3-[[(4-acetamidophenyl)methylamino]methyl]phenyl]cyclopentanecarboxamide
CID 47052652
4-acetamido-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzamide
CID 60535462
N-[3-(chloromethyl)phenyl]cyclooctanecarboxamide
CID 114293358
N-[3-[[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]methyl]phenyl]cyclohexanecarboxamide
CID 56799346

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide (CID 133303678) is N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide is Cn1ncc(NCc2cccc(NC(=O)C3CCCC3)c2)c(Br)c1=O.
What is the InChIKey of N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is KYIQHOKJQMQBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-23-18(25)16(19)15(11-21-23)20-10-12-5-4-8-14(9-12)22-17(24)13-6-2-3-7-13/h4-5,8-9,11,13,20H,2-3,6-7,10H2,1H3,(H,22,24).
What are the key properties of N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 405.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 133303678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).