4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol

C21H22F3N5O3 — CID 134511720

IUPAC4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol
SMILESOC(NC1(c2ccc(C(F)(F)F)cn2)CCOCC1O)c1cnn2cc(C3CC3)cnc12
InChIInChI=1S/C21H22F3N5O3/c22-21(23,24)14-3-4-16(25-8-14)20(5-6-32-11-17(20)30)28-19(31)15-9-27-29-10-13(12-1-2-12)7-26-18(15)29/h3-4,7-10,12,17,19,28,30-31H,1-2,5-6,11H2
InChIKeyBFPFKJHQZZRUIW-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.28
Rot. Bonds5

About 4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol

4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol (PubChem CID 134511720) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol.

Molecular Properties

Compound Name4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol
PubChem CID134511720
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol
SMILESOC(NC1(c2ccc(C(F)(F)F)cn2)CCOCC1O)c1cnn2cc(C3CC3)cnc12
InChIInChI=1S/C21H22F3N5O3/c22-21(23,24)14-3-4-16(25-8-14)20(5-6-32-11-17(20)30)28-19(31)15-9-27-29-10-13(12-1-2-12)7-26-18(15)29/h3-4,7-10,12,17,19,28,30-31H,1-2,5-6,11H2
InChIKeyBFPFKJHQZZRUIW-UHFFFAOYSA-N
XLogP2.28
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 53354478
[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol
CID 118720431
[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol
CID 118720432
1-[2-(2-Aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methylbutan-2-ol
CID 122184953
2,2,2-Trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol
CID 21065605
US10023575, Example 23
CID 126763787
US10023575, Example 87a
CID 126763804
US10023575, Example 60
CID 126763806
US10023575, Example 56
CID 126763810
US10023575, Example 57
CID 126763811
US10023575, Example 89a
CID 126763818
US10023575, Example 90a
CID 126763820

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol?
The IUPAC name of 4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol (CID 134511720) is 4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol.
What is the SMILES notation for 4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol?
The canonical SMILES for 4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol is OC(NC1(c2ccc(C(F)(F)F)cn2)CCOCC1O)c1cnn2cc(C3CC3)cnc12.
What is the InChIKey of 4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol?
The InChIKey is BFPFKJHQZZRUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c22-21(23,24)14-3-4-16(25-8-14)20(5-6-32-11-17(20)30)28-19(31)15-9-27-29-10-13(12-1-2-12)7-26-18(15)29/h3-4,7-10,12,17,19,28,30-31H,1-2,5-6,11H2.
What are the key properties of 4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol?
4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol has a molecular weight of 449.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-cyclopropylpyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-3-ol is sourced from PubChem (CID 134511720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).