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

C21H25FN6O — CID 39310975

IUPAC(3R)-N-[(4-fluorophenyl)methyl]-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)NCc4ccc(F)cc4)C3)nn12
InChIInChI=1S/C21H25FN6O/c1-14(2)20-25-24-18-9-10-19(26-28(18)20)27-11-3-4-16(13-27)21(29)23-12-15-5-7-17(22)8-6-15/h5-10,14,16H,3-4,11-13H2,1-2H3,(H,23,29)/t16-/m1/s1
InChIKeyGMMYBBGABWZJGX-MRXNPFEDSA-N
MW396.47 g/mol
LogP2.92
Rot. Bonds5

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

(3R)-N-[(4-fluorophenyl)methyl]-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (PubChem CID 39310975) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is (3R)-N-[(4-fluorophenyl)methyl]-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-fluorophenyl)methyl]-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
PubChem CID39310975
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name(3R)-N-[(4-fluorophenyl)methyl]-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)NCc4ccc(F)cc4)C3)nn12
InChIInChI=1S/C21H25FN6O/c1-14(2)20-25-24-18-9-10-19(26-28(18)20)27-11-3-4-16(13-27)21(29)23-12-15-5-7-17(22)8-6-15/h5-10,14,16H,3-4,11-13H2,1-2H3,(H,23,29)/t16-/m1/s1
InChIKeyGMMYBBGABWZJGX-MRXNPFEDSA-N
XLogP2.92
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310763
N-[(4-fluorophenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118477
N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42655620
(3S)-N-(4-acetamidophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39352624
(3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 39047918
N-[(4-fluorophenyl)methyl]-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783343
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 53106998
(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
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53071221
1-[6-(4-methylphenyl)pyridazin-3-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 53004882
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
N-[(4-chlorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 71701098

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-fluorophenyl)methyl]-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (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) is (3R)-N-[(4-fluorophenyl)methyl]-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4-fluorophenyl)methyl]-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(4-fluorophenyl)methyl]-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)NCc4ccc(F)cc4)C3)nn12.
What is the InChIKey of (3R)-N-[(4-fluorophenyl)methyl]-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The InChIKey is GMMYBBGABWZJGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-14(2)20-25-24-18-9-10-19(26-28(18)20)27-11-3-4-16(13-27)21(29)23-12-15-5-7-17(22)8-6-15/h5-10,14,16H,3-4,11-13H2,1-2H3,(H,23,29)/t16-/m1/s1.
What are the key properties of (3R)-N-[(4-fluorophenyl)methyl]-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
(3R)-N-[(4-fluorophenyl)methyl]-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-fluorophenyl)methyl]-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 39310975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).