(2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol

C18H17F3N8O — CID 163253509

IUPAC(2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1nc2c(-c3cnn(C)c3)nc(-c3ccc(C(F)(F)F)nc3)cn2n1
InChIInChI=1S/C18H17F3N8O/c1-10(9-30)24-17-26-16-15(12-6-23-28(2)7-12)25-13(8-29(16)27-17)11-3-4-14(22-5-11)18(19,20)21/h3-8,10,30H,9H2,1-2H3,(H,24,27)/t10-/m0/s1
InChIKeyIQJCRFFQTSDJSD-JTQLQIEISA-N
MW418.38 g/mol
LogP2.40
Rot. Bonds5

About (2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol

(2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol (PubChem CID 163253509) has the molecular formula C18H17F3N8O and a molecular weight of 418.38 g/mol. Its IUPAC name is (2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol
PubChem CID163253509
Molecular FormulaC18H17F3N8O
Molecular Weight418.38 g/mol
Exact Mass418.15
IUPAC Name(2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1nc2c(-c3cnn(C)c3)nc(-c3ccc(C(F)(F)F)nc3)cn2n1
InChIInChI=1S/C18H17F3N8O/c1-10(9-30)24-17-26-16-15(12-6-23-28(2)7-12)25-13(8-29(16)27-17)11-3-4-14(22-5-11)18(19,20)21/h3-8,10,30H,9H2,1-2H3,(H,24,27)/t10-/m0/s1
InChIKeyIQJCRFFQTSDJSD-JTQLQIEISA-N
XLogP2.40
TPSA106.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol (CID 163253509) is (2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol is C[C@@H](CO)Nc1nc2c(-c3cnn(C)c3)nc(-c3ccc(C(F)(F)F)nc3)cn2n1.
What is the InChIKey of (2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol?
The InChIKey is IQJCRFFQTSDJSD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17F3N8O/c1-10(9-30)24-17-26-16-15(12-6-23-28(2)7-12)25-13(8-29(16)27-17)11-3-4-14(22-5-11)18(19,20)21/h3-8,10,30H,9H2,1-2H3,(H,24,27)/t10-/m0/s1.
What are the key properties of (2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol?
(2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol has a molecular weight of 418.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-(1-methylpyrazol-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 163253509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).