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

C20H20F3N7O — CID 167014578

IUPAC(2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol
SMILESC[C@@H](CO)N(C)c1nc2c(-c3cnn(C)c3)nc(-c3ccc(C(F)(F)F)cc3)cn2n1
InChIInChI=1S/C20H20F3N7O/c1-12(11-31)29(3)19-26-18-17(14-8-24-28(2)9-14)25-16(10-30(18)27-19)13-4-6-15(7-5-13)20(21,22)23/h4-10,12,31H,11H2,1-3H3/t12-/m0/s1
InChIKeyHOBAVJDLJMTFIQ-LBPRGKRZSA-N
MW431.42 g/mol
LogP3.03
Rot. Bonds5

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

(2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol (PubChem CID 167014578) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is (2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol
PubChem CID167014578
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name(2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol
SMILESC[C@@H](CO)N(C)c1nc2c(-c3cnn(C)c3)nc(-c3ccc(C(F)(F)F)cc3)cn2n1
InChIInChI=1S/C20H20F3N7O/c1-12(11-31)29(3)19-26-18-17(14-8-24-28(2)9-14)25-16(10-30(18)27-19)13-4-6-15(7-5-13)20(21,22)23/h4-10,12,31H,11H2,1-3H3/t12-/m0/s1
InChIKeyHOBAVJDLJMTFIQ-LBPRGKRZSA-N
XLogP3.03
TPSA84.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol (CID 167014578) is (2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol is C[C@@H](CO)N(C)c1nc2c(-c3cnn(C)c3)nc(-c3ccc(C(F)(F)F)cc3)cn2n1.
What is the InChIKey of (2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol?
The InChIKey is HOBAVJDLJMTFIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-12(11-31)29(3)19-26-18-17(14-8-24-28(2)9-14)25-16(10-30(18)27-19)13-4-6-15(7-5-13)20(21,22)23/h4-10,12,31H,11H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol?
(2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol has a molecular weight of 431.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 167014578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).