(1S)-2,2,2-trifluoro-1-[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]ethanol

C24H19F4N7O — CID 164761731

IUPAC(1S)-2,2,2-trifluoro-1-[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]ethanol
SMILESO[C@@H](c1cnn2c(NC3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12)C(F)(F)F
InChIInChI=1S/C24H19F4N7O/c25-13-7-12(9-29-10-13)21-33-22-17(20(36)24(26,27)28)11-30-35(22)23(34-21)31-14-5-6-19-16(8-14)15-3-1-2-4-18(15)32-19/h1-4,7,9-11,14,20,32,36H,5-6,8H2,(H,31,33,34)/t14?,20-/m0/s1
InChIKeyGGZJTFIBHSZENA-LGTGAQBVSA-N
MW497.46 g/mol
LogP4.37
Rot. Bonds4

About (1S)-2,2,2-trifluoro-1-[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]ethanol

(1S)-2,2,2-trifluoro-1-[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]ethanol (PubChem CID 164761731) has the molecular formula C24H19F4N7O and a molecular weight of 497.46 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-[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]ethanol.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-[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]ethanol
PubChem CID164761731
Molecular FormulaC24H19F4N7O
Molecular Weight497.46 g/mol
Exact Mass497.16
IUPAC Name(1S)-2,2,2-trifluoro-1-[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]ethanol
SMILESO[C@@H](c1cnn2c(NC3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12)C(F)(F)F
InChIInChI=1S/C24H19F4N7O/c25-13-7-12(9-29-10-13)21-33-22-17(20(36)24(26,27)28)11-30-35(22)23(34-21)31-14-5-6-19-16(8-14)15-3-1-2-4-18(15)32-19/h1-4,7,9-11,14,20,32,36H,5-6,8H2,(H,31,33,34)/t14?,20-/m0/s1
InChIKeyGGZJTFIBHSZENA-LGTGAQBVSA-N
XLogP4.37
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (1S)-2,2,2-trifluoro-1-[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]ethanol?
The IUPAC name of (1S)-2,2,2-trifluoro-1-[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]ethanol (CID 164761731) is (1S)-2,2,2-trifluoro-1-[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]ethanol.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-[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]ethanol?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-[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]ethanol is O[C@@H](c1cnn2c(NC3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12)C(F)(F)F.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-[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]ethanol?
The InChIKey is GGZJTFIBHSZENA-LGTGAQBVSA-N. The full InChI is InChI=1S/C24H19F4N7O/c25-13-7-12(9-29-10-13)21-33-22-17(20(36)24(26,27)28)11-30-35(22)23(34-21)31-14-5-6-19-16(8-14)15-3-1-2-4-18(15)32-19/h1-4,7,9-11,14,20,32,36H,5-6,8H2,(H,31,33,34)/t14?,20-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-[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]ethanol?
(1S)-2,2,2-trifluoro-1-[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]ethanol has a molecular weight of 497.46 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-[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]ethanol is sourced from PubChem (CID 164761731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).