(1S)-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

C24H22FN7O — CID 140944760

IUPAC(1S)-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
SMILESC[C@H](O)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
InChIInChI=1S/C24H22FN7O/c1-13(33)19-12-27-32-23(19)30-22(14-8-15(25)11-26-10-14)31-24(32)28-16-6-7-21-18(9-16)17-4-2-3-5-20(17)29-21/h2-5,8,10-13,16,29,33H,6-7,9H2,1H3,(H,28,30,31)/t13-,16+/m0/s1
InChIKeyGPCRAEGNXVCOFH-XJKSGUPXSA-N
MW443.49 g/mol
LogP3.83
Rot. Bonds4

About (1S)-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

(1S)-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 (PubChem CID 140944760) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is (1S)-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.

Molecular Properties

Compound Name(1S)-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
PubChem CID140944760
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name(1S)-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
SMILESC[C@H](O)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
InChIInChI=1S/C24H22FN7O/c1-13(33)19-12-27-32-23(19)30-22(14-8-15(25)11-26-10-14)31-24(32)28-16-6-7-21-18(9-16)17-4-2-3-5-20(17)29-21/h2-5,8,10-13,16,29,33H,6-7,9H2,1H3,(H,28,30,31)/t13-,16+/m0/s1
InChIKeyGPCRAEGNXVCOFH-XJKSGUPXSA-N
XLogP3.83
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-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?
The IUPAC name of (1S)-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 140944760) is (1S)-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.
What is the SMILES notation for (1S)-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?
The canonical SMILES for (1S)-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 is C[C@H](O)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12.
What is the InChIKey of (1S)-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?
The InChIKey is GPCRAEGNXVCOFH-XJKSGUPXSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-13(33)19-12-27-32-23(19)30-22(14-8-15(25)11-26-10-14)31-24(32)28-16-6-7-21-18(9-16)17-4-2-3-5-20(17)29-21/h2-5,8,10-13,16,29,33H,6-7,9H2,1H3,(H,28,30,31)/t13-,16+/m0/s1.
What are the key properties of (1S)-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?
(1S)-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 has a molecular weight of 443.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-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 is sourced from PubChem (CID 140944760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).