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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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).