(3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

C20H23FN6O — CID 39310763

IUPAC(3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCC(C)c1nnc2ccc(N3CCC[C@H](C(=O)Nc4ccc(F)cc4)C3)nn12
InChIInChI=1S/C20H23FN6O/c1-13(2)19-24-23-17-9-10-18(25-27(17)19)26-11-3-4-14(12-26)20(28)22-16-7-5-15(21)6-8-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,28)/t14-/m0/s1
InChIKeyYXKCPMPYMVQLGP-AWEZNQCLSA-N
MW382.44 g/mol
LogP3.24
Rot. Bonds4

About (3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

(3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (PubChem CID 39310763) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is (3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
PubChem CID39310763
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name(3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCC(C)c1nnc2ccc(N3CCC[C@H](C(=O)Nc4ccc(F)cc4)C3)nn12
InChIInChI=1S/C20H23FN6O/c1-13(2)19-24-23-17-9-10-18(25-27(17)19)26-11-3-4-14(12-26)20(28)22-16-7-5-15(21)6-8-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,28)/t14-/m0/s1
InChIKeyYXKCPMPYMVQLGP-AWEZNQCLSA-N
XLogP3.24
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(4-acetamidophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39352624
(3R)-N-[(4-fluorophenyl)methyl]-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310975
(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39351137
N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42655620
(3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39349284
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-phenylpiperidine-3-carboxamide
CID 133488886
N-(4-fluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514741
ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate
CID 29134263
(3R)-N-(3-chloro-4-fluorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39339800
(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-pyridin-4-ylpiperidine-3-carboxamide
CID 30353337
N-(3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653282
(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 97161733

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (CID 39310763) is (3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is CC(C)c1nnc2ccc(N3CCC[C@H](C(=O)Nc4ccc(F)cc4)C3)nn12.
What is the InChIKey of (3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The InChIKey is YXKCPMPYMVQLGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-13(2)19-24-23-17-9-10-18(25-27(17)19)26-11-3-4-14(12-26)20(28)22-16-7-5-15(21)6-8-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,28)/t14-/m0/s1.
What are the key properties of (3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
(3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 39310763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).