[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone

C27H25FN8O2 — CID 135363173

IUPAC[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12)N1CCOCC1
InChIInChI=1S/C27H25FN8O2/c28-17-11-16(13-29-14-17)24-33-25-21(26(37)35-7-9-38-10-8-35)15-30-36(25)27(34-24)31-18-5-6-23-20(12-18)19-3-1-2-4-22(19)32-23/h1-4,11,13-15,18,32H,5-10,12H2,(H,31,33,34)/t18-/m1/s1
InChIKeyWLSWWHFZPHBJFZ-GOSISDBHSA-N
MW512.55 g/mol
LogP3.25
Rot. Bonds4

About [2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone

[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone (PubChem CID 135363173) has the molecular formula C27H25FN8O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is [2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone
PubChem CID135363173
Molecular FormulaC27H25FN8O2
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12)N1CCOCC1
InChIInChI=1S/C27H25FN8O2/c28-17-11-16(13-29-14-17)24-33-25-21(26(37)35-7-9-38-10-8-35)15-30-36(25)27(34-24)31-18-5-6-23-20(12-18)19-3-1-2-4-22(19)32-23/h1-4,11,13-15,18,32H,5-10,12H2,(H,31,33,34)/t18-/m1/s1
InChIKeyWLSWWHFZPHBJFZ-GOSISDBHSA-N
XLogP3.25
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone (CID 135363173) is [2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone is O=C(c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12)N1CCOCC1.
What is the InChIKey of [2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone?
The InChIKey is WLSWWHFZPHBJFZ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25FN8O2/c28-17-11-16(13-29-14-17)24-33-25-21(26(37)35-7-9-38-10-8-35)15-30-36(25)27(34-24)31-18-5-6-23-20(12-18)19-3-1-2-4-22(19)32-23/h1-4,11,13-15,18,32H,5-10,12H2,(H,31,33,34)/t18-/m1/s1.
What are the key properties of [2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone?
[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone has a molecular weight of 512.55 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 135363173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).