3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol

C19H21F3N6O2 — CID 91139947

IUPAC3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol
SMILES[H]/N=C(\c1cccnc1N)c1nc(N2CCNC(C3(O)COC3)C2)ccc1C(F)(F)F
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)12-3-4-14(27-16(12)15(23)11-2-1-5-26-17(11)24)28-7-6-25-13(8-28)18(29)9-30-10-18/h1-5,13,23,25,29H,6-10H2,(H2,24,26)/b23-15+
InChIKeyDZNOWENRCOJARD-HZHRSRAPSA-N
MW422.41 g/mol
LogP1.03
Rot. Bonds4

About 3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol

3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol (PubChem CID 91139947) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol.

Molecular Properties

Compound Name3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol
PubChem CID91139947
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol
SMILES[H]/N=C(\c1cccnc1N)c1nc(N2CCNC(C3(O)COC3)C2)ccc1C(F)(F)F
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)12-3-4-14(27-16(12)15(23)11-2-1-5-26-17(11)24)28-7-6-25-13(8-28)18(29)9-30-10-18/h1-5,13,23,25,29H,6-10H2,(H2,24,26)/b23-15+
InChIKeyDZNOWENRCOJARD-HZHRSRAPSA-N
XLogP1.03
TPSA120.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol with MolForge

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Related Compounds

Cyclohexyl-(6-piperazin-1-yl-4-trifluoromethyl[2,4'']bipyridinyl-2''-yl)amine
CID 46899904
Cyclohexyl-(4-difluoromethyl-6-piperazin-1-yl[2,4'']bipyridinyl-2''-yl)amine
CID 46899905
1-N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-3-(trifluoromethyl)pyridin-2-yl]-3-fluoropyridin-2-yl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 86766526
4-[[1-[5-(Trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]oxan-3-ol
CID 156021463
2-[[4-[6-[(4-Methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]amino]ethanol
CID 66836260
(2R)-2-[[3-fluoro-6-(5-methyl-6-morpholin-4-yl-3-pyridinyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312395
6-(3-Methoxyazetidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)-5'-(trifluoromethyl)-[2,3'-bipyridin]-6'-amine
CID 86303996
5-[6-(3-Fluoroazetidin-1-yl)-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 86304148
1-[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid
CID 119098913
US20230271937, Example A7-23
CID 156511641
US20230271937, Example A7-25
CID 156511650
US20230271937, Example A7-29-1
CID 156511738

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol?
The IUPAC name of 3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol (CID 91139947) is 3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol.
What is the SMILES notation for 3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol?
The canonical SMILES for 3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol is [H]/N=C(\c1cccnc1N)c1nc(N2CCNC(C3(O)COC3)C2)ccc1C(F)(F)F.
What is the InChIKey of 3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol?
The InChIKey is DZNOWENRCOJARD-HZHRSRAPSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c20-19(21,22)12-3-4-14(27-16(12)15(23)11-2-1-5-26-17(11)24)28-7-6-25-13(8-28)18(29)9-30-10-18/h1-5,13,23,25,29H,6-10H2,(H2,24,26)/b23-15+.
What are the key properties of 3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol?
3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol has a molecular weight of 422.41 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(2-aminopyridine-3-carboximidoyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol is sourced from PubChem (CID 91139947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).