(4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone

C20H18F3N5O — CID 118215079

IUPAC(4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone
SMILESNC1CCN(C(=O)c2cc(-c3ccccn3)n(-c3cc(F)c(F)c(F)c3)n2)CC1
InChIInChI=1S/C20H18F3N5O/c21-14-9-13(10-15(22)19(14)23)28-18(16-3-1-2-6-25-16)11-17(26-28)20(29)27-7-4-12(24)5-8-27/h1-3,6,9-12H,4-5,7-8,24H2
InChIKeySJJOQUKEQPHNIJ-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.91
Rot. Bonds3

About (4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone

(4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone (PubChem CID 118215079) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone
PubChem CID118215079
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name(4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone
SMILESNC1CCN(C(=O)c2cc(-c3ccccn3)n(-c3cc(F)c(F)c(F)c3)n2)CC1
InChIInChI=1S/C20H18F3N5O/c21-14-9-13(10-15(22)19(14)23)28-18(16-3-1-2-6-25-16)11-17(26-28)20(29)27-7-4-12(24)5-8-27/h1-3,6,9-12H,4-5,7-8,24H2
InChIKeySJJOQUKEQPHNIJ-UHFFFAOYSA-N
XLogP2.91
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one
CID 149272845
(4-fluoropiperidin-1-yl)-[1-(6-methylpyridazin-3-yl)-5-pyridin-2-ylpyrazol-3-yl]methanone
CID 70858729
3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123752353
[(3R)-3-fluoropiperidin-1-yl]-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]methanone
CID 59003558
[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 23090523
(4-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone;hydrochloride
CID 119376116
(4-methylpiperazin-1-yl)-[1-(6-methylpyridazin-3-yl)-5-pyridin-2-ylpyrazol-3-yl]methanone
CID 143176023
[(3R)-3-aminopyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 53256401
(3-aminopyrrolidin-1-yl)-pyridin-2-ylmethanone
CID 59657975
1-(3-chlorophenyl)-5-pyridin-2-ylpyrazole-3-carboxylic acid
CID 62815168
1-(3-bromophenyl)-5-pyridin-2-ylpyrazole-3-carboxylic acid
CID 62815342
(4-aminopiperidin-1-yl)-[2-(3-chloro-4-fluorophenyl)-3-[(3,4,5-trifluorophenyl)methyl]imidazol-4-yl]methanone
CID 177249636

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone (CID 118215079) is (4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone is NC1CCN(C(=O)c2cc(-c3ccccn3)n(-c3cc(F)c(F)c(F)c3)n2)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is SJJOQUKEQPHNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c21-14-9-13(10-15(22)19(14)23)28-18(16-3-1-2-6-25-16)11-17(26-28)20(29)27-7-4-12(24)5-8-27/h1-3,6,9-12H,4-5,7-8,24H2.
What are the key properties of (4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone?
(4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 401.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 118215079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).