2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

C31H29FN8O — CID 158128485

IUPAC2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESFc1cncc(-c2nc(N[C@@H]3CCC4=C(C3)c3ccccc3C4)n3ncc(-c4ccnn4C4CCCCO4)c3n2)c1
InChIInChI=1S/C31H29FN8O/c32-22-14-21(16-33-17-22)29-37-30-26(27-10-11-34-39(27)28-7-3-4-12-41-28)18-35-40(30)31(38-29)36-23-9-8-20-13-19-5-1-2-6-24(19)25(20)15-23/h1-2,5-6,10-11,14,16-18,23,28H,3-4,7-9,12-13,15H2,(H,36,37,38)/t23-,28?/m1/s1
InChIKeyLZTUTHIJPDONHR-YFIOFSHDSA-N
MW548.63 g/mol
LogP5.86
Rot. Bonds5

About 2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 158128485) has the molecular formula C31H29FN8O and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID158128485
Molecular FormulaC31H29FN8O
Molecular Weight548.63 g/mol
Exact Mass548.24
IUPAC Name2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESFc1cncc(-c2nc(N[C@@H]3CCC4=C(C3)c3ccccc3C4)n3ncc(-c4ccnn4C4CCCCO4)c3n2)c1
InChIInChI=1S/C31H29FN8O/c32-22-14-21(16-33-17-22)29-37-30-26(27-10-11-34-39(27)28-7-3-4-12-41-28)18-35-40(30)31(38-29)36-23-9-8-20-13-19-5-1-2-6-24(19)25(20)15-23/h1-2,5-6,10-11,14,16-18,23,28H,3-4,7-9,12-13,15H2,(H,36,37,38)/t23-,28?/m1/s1
InChIKeyLZTUTHIJPDONHR-YFIOFSHDSA-N
XLogP5.86
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 158128485) is 2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is Fc1cncc(-c2nc(N[C@@H]3CCC4=C(C3)c3ccccc3C4)n3ncc(-c4ccnn4C4CCCCO4)c3n2)c1.
What is the InChIKey of 2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is LZTUTHIJPDONHR-YFIOFSHDSA-N. The full InChI is InChI=1S/C31H29FN8O/c32-22-14-21(16-33-17-22)29-37-30-26(27-10-11-34-39(27)28-7-3-4-12-41-28)18-35-40(30)31(38-29)36-23-9-8-20-13-19-5-1-2-6-24(19)25(20)15-23/h1-2,5-6,10-11,14,16-18,23,28H,3-4,7-9,12-13,15H2,(H,36,37,38)/t23-,28?/m1/s1.
What are the key properties of 2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 548.63 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 158128485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).