(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

C25H24FN7O — CID 167057786

IUPAC(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
SMILESC[C@H](CO)c1cnn2c(N[C@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
InChIInChI=1S/C25H24FN7O/c1-14(13-34)20-12-28-33-24(20)31-23(15-8-16(26)11-27-10-15)32-25(33)29-17-6-7-22-19(9-17)18-4-2-3-5-21(18)30-22/h2-5,8,10-12,14,17,30,34H,6-7,9,13H2,1H3,(H,29,31,32)/t14-,17+/m1/s1
InChIKeyBCTXEEARBGZXEF-PBHICJAKSA-N
MW457.51 g/mol
LogP3.87
Rot. Bonds5

About (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

(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 (PubChem CID 167057786) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167057786
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name(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
SMILESC[C@H](CO)c1cnn2c(N[C@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
InChIInChI=1S/C25H24FN7O/c1-14(13-34)20-12-28-33-24(20)31-23(15-8-16(26)11-27-10-15)32-25(33)29-17-6-7-22-19(9-17)18-4-2-3-5-21(18)30-22/h2-5,8,10-12,14,17,30,34H,6-7,9,13H2,1H3,(H,29,31,32)/t14-,17+/m1/s1
InChIKeyBCTXEEARBGZXEF-PBHICJAKSA-N
XLogP3.87
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methanediol
CID 154946379
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)-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
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
(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
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
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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CO)c1cnn2c(N[C@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12.
What is the InChIKey of (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?
The InChIKey is BCTXEEARBGZXEF-PBHICJAKSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-14(13-34)20-12-28-33-24(20)31-23(15-8-16(26)11-27-10-15)32-25(33)29-17-6-7-22-19(9-17)18-4-2-3-5-21(18)30-22/h2-5,8,10-12,14,17,30,34H,6-7,9,13H2,1H3,(H,29,31,32)/t14-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167057786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).