N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

C18H17ClFN7O — CID 90601204

IUPACN-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)C1CCCN(c2ccc(-n3cncn3)nn2)C1
InChIInChI=1S/C18H17ClFN7O/c19-13-3-4-15(14(20)8-13)23-18(28)12-2-1-7-26(9-12)16-5-6-17(25-24-16)27-11-21-10-22-27/h3-6,8,10-12H,1-2,7,9H2,(H,23,28)
InChIKeyDWKRORNRDBHUEK-UHFFFAOYSA-N
MW401.83 g/mol
LogP2.70
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 90601204) has the molecular formula C18H17ClFN7O and a molecular weight of 401.83 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID90601204
Molecular FormulaC18H17ClFN7O
Molecular Weight401.83 g/mol
Exact Mass401.12
IUPAC NameN-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)C1CCCN(c2ccc(-n3cncn3)nn2)C1
InChIInChI=1S/C18H17ClFN7O/c19-13-3-4-15(14(20)8-13)23-18(28)12-2-1-7-26(9-12)16-5-6-17(25-24-16)27-11-21-10-22-27/h3-6,8,10-12H,1-2,7,9H2,(H,23,28)
InChIKeyDWKRORNRDBHUEK-UHFFFAOYSA-N
XLogP2.70
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118688
N-(2,4-difluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90601322
N-naphthalen-1-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601037
methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 97428784
N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601068
N-(1,3-thiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601007
N-(3-methyl-1,2-oxazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601098
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90601157
piperidin-1-yl-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90600945
(3S)-N-morpholin-4-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428813
(3R)-N-(5-methyl-2-phenylpyrazol-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428843
N-(2,4-difluorophenyl)-1-(6-pyridin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070816

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 90601204) is N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is O=C(Nc1ccc(Cl)cc1F)C1CCCN(c2ccc(-n3cncn3)nn2)C1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is DWKRORNRDBHUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O/c19-13-3-4-15(14(20)8-13)23-18(28)12-2-1-7-26(9-12)16-5-6-17(25-24-16)27-11-21-10-22-27/h3-6,8,10-12H,1-2,7,9H2,(H,23,28).
What are the key properties of N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 401.83 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90601204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).