(2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol

C23H18F4N8O2 — CID 170547664

IUPAC(2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol
SMILESC[C@](O)(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c2ncnn12)C(F)(F)F
InChIInChI=1S/C23H18F4N8O2/c1-22(36,23(25,26)27)18-5-2-13(19-30-10-32-35(18)19)15-9-29-21(34-11-31-33-20(15)34)28-8-14-12-6-7-37-17(12)4-3-16(14)24/h2-5,9-11,36H,6-8H2,1H3,(H,28,29)/t22-/m0/s1
InChIKeyBLGPLFVIMZEQPE-QFIPXVFZSA-N
MW514.44 g/mol
LogP3.29
Rot. Bonds5

About (2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol

(2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol (PubChem CID 170547664) has the molecular formula C23H18F4N8O2 and a molecular weight of 514.44 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol
PubChem CID170547664
Molecular FormulaC23H18F4N8O2
Molecular Weight514.44 g/mol
Exact Mass514.15
IUPAC Name(2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol
SMILESC[C@](O)(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c2ncnn12)C(F)(F)F
InChIInChI=1S/C23H18F4N8O2/c1-22(36,23(25,26)27)18-5-2-13(19-30-10-32-35(18)19)15-9-29-21(34-11-31-33-20(15)34)28-8-14-12-6-7-37-17(12)4-3-16(14)24/h2-5,9-11,36H,6-8H2,1H3,(H,28,29)/t22-/m0/s1
InChIKeyBLGPLFVIMZEQPE-QFIPXVFZSA-N
XLogP3.29
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol (CID 170547664) is (2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol is C[C@](O)(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c2ncnn12)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol?
The InChIKey is BLGPLFVIMZEQPE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18F4N8O2/c1-22(36,23(25,26)27)18-5-2-13(19-30-10-32-35(18)19)15-9-29-21(34-11-31-33-20(15)34)28-8-14-12-6-7-37-17(12)4-3-16(14)24/h2-5,9-11,36H,6-8H2,1H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol has a molecular weight of 514.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol is sourced from PubChem (CID 170547664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).