4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide

C18H16F2N8O — CID 46935928

IUPAC4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCN(c2ncnc(-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C18H16F2N8O/c19-13-4-3-12(10-14(13)20)16-21-11-22-17(25-16)27-6-8-28(9-7-27)18(29)24-15-2-1-5-23-26-15/h1-5,10-11H,6-9H2,(H,24,26,29)
InChIKeyOWEJMOMFMRMLJX-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.96
Rot. Bonds3

About 4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide

4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide (PubChem CID 46935928) has the molecular formula C18H16F2N8O and a molecular weight of 398.38 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
PubChem CID46935928
Molecular FormulaC18H16F2N8O
Molecular Weight398.38 g/mol
Exact Mass398.14
IUPAC Name4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCN(c2ncnc(-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C18H16F2N8O/c19-13-4-3-12(10-14(13)20)16-21-11-22-17(25-16)27-6-8-28(9-7-27)18(29)24-15-2-1-5-23-26-15/h1-5,10-11H,6-9H2,(H,24,26,29)
InChIKeyOWEJMOMFMRMLJX-UHFFFAOYSA-N
XLogP1.96
TPSA100.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 68778450
4-[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]piperazine-1-carboxamide
CID 138022815
4-(2-phenylpyrimidin-4-yl)-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 70877831
4-(4-phenyl-1,3-thiazol-2-yl)-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 68779561
4-[2-(2,3-difluorophenyl)pyrimidin-4-yl]-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 70877834
4-(4-phenylpyrimidin-2-yl)-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 46233705
N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56920931
2-[1-(pyridazin-3-ylcarbamoyl)piperidin-4-yl]benzoic acid
CID 154746480
4-(3,4-difluorophenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112770
3,4,5-trifluoro-N-pyridazin-3-ylbenzamide
CID 113238408
4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 70922308
methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 134800523

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide (CID 46935928) is 4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide is O=C(Nc1cccnn1)N1CCN(c2ncnc(-c3ccc(F)c(F)c3)n2)CC1.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
The InChIKey is OWEJMOMFMRMLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N8O/c19-13-4-3-12(10-14(13)20)16-21-11-22-17(25-16)27-6-8-28(9-7-27)18(29)24-15-2-1-5-23-26-15/h1-5,10-11H,6-9H2,(H,24,26,29).
What are the key properties of 4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide has a molecular weight of 398.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)-1,3,5-triazin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide is sourced from PubChem (CID 46935928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).