3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol

C21H17F4N5O — CID 10203018

IUPAC3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C21H17F4N5O/c22-15-5-2-13(3-6-15)19-18(16-8-10-27-20(28-16)26-9-1-11-31)17-7-4-14(21(23,24)25)12-30(17)29-19/h2-8,10,12,31H,1,9,11H2,(H,26,27,28)
InChIKeyJIIWFBWSAHKMIA-UHFFFAOYSA-N
MW431.39 g/mol
LogP4.41
Rot. Bonds6

About 3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol

3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 10203018) has the molecular formula C21H17F4N5O and a molecular weight of 431.39 g/mol. Its IUPAC name is 3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol
PubChem CID10203018
Molecular FormulaC21H17F4N5O
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC Name3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C21H17F4N5O/c22-15-5-2-13(3-6-15)19-18(16-8-10-27-20(28-16)26-9-1-11-31)17-7-4-14(21(23,24)25)12-30(17)29-19/h2-8,10,12,31H,1,9,11H2,(H,26,27,28)
InChIKeyJIIWFBWSAHKMIA-UHFFFAOYSA-N
XLogP4.41
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Decoglurant
CID 71533696
compound 18e (PMID: 31670517)
CID 139600335
Pyrazolo[1,5-b]pyridazine deriv. 35
CID 6539377
Pyrazolo[1,5-b]pyridazine deriv. 37
CID 6539379
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70984064
N-cyclopropyl-4-pyrazolo(1,5-b)pyridazin-3-ylpyrimidin-2-amine
CID 6918710
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
(5-Phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
CID 21066379
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
Elenestinib
CID 155190269
Pyrazolo[1,5-b]pyridazine deriv. 16
CID 6539359
N-(4-propan-2-ylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 6539364

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol (CID 10203018) is 3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol is OCCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1.
What is the InChIKey of 3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is JIIWFBWSAHKMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O/c22-15-5-2-13(3-6-15)19-18(16-8-10-27-20(28-16)26-9-1-11-31)17-7-4-14(21(23,24)25)12-30(17)29-19/h2-8,10,12,31H,1,9,11H2,(H,26,27,28).
What are the key properties of 3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol?
3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 431.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 10203018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).