N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide

C26H23F3N6O2 — CID 25173699

IUPACN-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
SMILESNCCCCNC(=O)c1cnc(-c2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C26H23F3N6O2/c27-20-11-18(12-21(28)24(20)29)22-6-7-23(36)35(34-22)15-16-4-3-5-17(10-16)25-32-13-19(14-33-25)26(37)31-9-2-1-8-30/h3-7,10-14H,1-2,8-9,15,30H2,(H,31,37)
InChIKeyPGWCSTYLFYJFGH-UHFFFAOYSA-N
MW508.50 g/mol
LogP3.30
Rot. Bonds9

About N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide

N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide (PubChem CID 25173699) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
PubChem CID25173699
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC NameN-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
SMILESNCCCCNC(=O)c1cnc(-c2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C26H23F3N6O2/c27-20-11-18(12-21(28)24(20)29)22-6-7-23(36)35(34-22)15-16-4-3-5-17(10-16)25-32-13-19(14-33-25)26(37)31-9-2-1-8-30/h3-7,10-14H,1-2,8-9,15,30H2,(H,31,37)
InChIKeyPGWCSTYLFYJFGH-UHFFFAOYSA-N
XLogP3.30
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 25173623
N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide
CID 141221316
2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide
CID 59484857
ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
CID 25173290
2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one
CID 68507479
6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
CID 89054293
2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one
CID 90903250
ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 160922728
3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59849672
3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68503024
ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406774
3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid
CID 67419621

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide (CID 25173699) is N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide is NCCCCNC(=O)c1cnc(-c2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)nc1.
What is the InChIKey of N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide?
The InChIKey is PGWCSTYLFYJFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c27-20-11-18(12-21(28)24(20)29)22-6-7-23(36)35(34-22)15-16-4-3-5-17(10-16)25-32-13-19(14-33-25)26(37)31-9-2-1-8-30/h3-7,10-14H,1-2,8-9,15,30H2,(H,31,37).
What are the key properties of N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide?
N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 25173699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).