[2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol

C23H20FN7O2 — CID 154946379

IUPAC[2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol
SMILESOC(O)c1cnn2c(NC3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
InChIInChI=1S/C23H20FN7O2/c24-13-7-12(9-25-10-13)20-29-21-17(22(32)33)11-26-31(21)23(30-20)27-14-5-6-19-16(8-14)15-3-1-2-4-18(15)28-19/h1-4,7,9-11,14,22,28,32-33H,5-6,8H2,(H,27,29,30)
InChIKeyIEUBXMXYKMYZLO-UHFFFAOYSA-N
MW445.46 g/mol
LogP2.76
Rot. Bonds4

About [2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol

[2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol (PubChem CID 154946379) has the molecular formula C23H20FN7O2 and a molecular weight of 445.46 g/mol. Its IUPAC name is [2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol.

Molecular Properties

Compound Name[2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol
PubChem CID154946379
Molecular FormulaC23H20FN7O2
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name[2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol
SMILESOC(O)c1cnn2c(NC3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
InChIInChI=1S/C23H20FN7O2/c24-13-7-12(9-25-10-13)20-29-21-17(22(32)33)11-26-31(21)23(30-20)27-14-5-6-19-16(8-14)15-3-1-2-4-18(15)28-19/h1-4,7,9-11,14,22,28,32-33H,5-6,8H2,(H,27,29,30)
InChIKeyIEUBXMXYKMYZLO-UHFFFAOYSA-N
XLogP2.76
TPSA124.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-[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]ethanol
CID 164761755
2-(5-fluoro-3-pyridinyl)-4-N-[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]pyrazolo[1,5-a][1,3,5]triazine-4,8-diamine
CID 156784476
(2S)-2-[2-(5-fluoro-3-pyridinyl)-4-[[(3S)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propan-1-ol
CID 167057786
(3R)-N-[2-(5-fluoro-3-pyridinyl)-8-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 156784489
2-(5-fluoro-3-pyridinyl)-8-N,8-N-dimethyl-4-N-[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]pyrazolo[1,5-a][1,3,5]triazine-4,8-diamine
CID 135376701
(2R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine
CID 142460385
N-[2-(3-fluorophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 140944743
(3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 156784471
(3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(1H-imidazol-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 146406291
2-[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]-4-methoxybutan-2-ol
CID 167057797
N-[2-(5-fluoro-3-pyridinyl)-8-(4-methoxybut-1-en-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 164761743
(3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane
CID 157209870

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol?
The IUPAC name of [2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol (CID 154946379) is [2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol.
What is the SMILES notation for [2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol?
The canonical SMILES for [2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol is OC(O)c1cnn2c(NC3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12.
What is the InChIKey of [2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol?
The InChIKey is IEUBXMXYKMYZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2/c24-13-7-12(9-25-10-13)20-29-21-17(22(32)33)11-26-31(21)23(30-20)27-14-5-6-19-16(8-14)15-3-1-2-4-18(15)28-19/h1-4,7,9-11,14,22,28,32-33H,5-6,8H2,(H,27,29,30).
What are the key properties of [2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol?
[2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol has a molecular weight of 445.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-3-pyridinyl)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol is sourced from PubChem (CID 154946379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).