1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C25H21FN6O — CID 135363335

IUPAC1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C25H21FN6O/c1-14(33)20-13-28-32-24(10-23(31-25(20)32)15-8-16(26)12-27-11-15)29-17-6-7-22-19(9-17)18-4-2-3-5-21(18)30-22/h2-5,8,10-13,17,29-30H,6-7,9H2,1H3/t17-/m1/s1
InChIKeyLVRMEGYAUKFUDT-QGZVFWFLSA-N
MW440.48 g/mol
LogP4.58
Rot. Bonds4

About 1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 135363335) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID135363335
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C25H21FN6O/c1-14(33)20-13-28-32-24(10-23(31-25(20)32)15-8-16(26)12-27-11-15)29-17-6-7-22-19(9-17)18-4-2-3-5-21(18)30-22/h2-5,8,10-13,17,29-30H,6-7,9H2,1H3/t17-/m1/s1
InChIKeyLVRMEGYAUKFUDT-QGZVFWFLSA-N
XLogP4.58
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 135363335) is 1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(=O)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)cc(-c3cncc(F)c3)nc12.
What is the InChIKey of 1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is LVRMEGYAUKFUDT-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H21FN6O/c1-14(33)20-13-28-32-24(10-23(31-25(20)32)15-8-16(26)12-27-11-15)29-17-6-7-22-19(9-17)18-4-2-3-5-21(18)30-22/h2-5,8,10-13,17,29-30H,6-7,9H2,1H3/t17-/m1/s1.
What are the key properties of 1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 440.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 135363335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).