5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile

C39H28F7N13O2 — CID 167095840

IUPAC5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(C(C)(C)OCc4ccc(-c5nc(N)n6nc(C#N)nc6c5-c5cc(C)nc(C(F)(F)F)c5)o4)nc23)cc(C(F)(F)F)n1
InChIInChI=1S/C39H28F7N13O2/c1-17-11-20(13-25(50-17)38(41,42)43)28-30(19-5-7-22(40)8-6-19)53-35(48)59-33(28)55-34(57-59)37(3,4)60-16-23-9-10-24(61-23)31-29(21-12-18(2)51-26(14-21)39(44,45)46)32-52-27(15-47)56-58(32)36(49)54-31/h5-14H,16H2,1-4H3,(H2,48,53)(H2,49,54)
InChIKeyQNBDVPONPGBJCC-UHFFFAOYSA-N
MW843.73 g/mol
LogP7.89
Rot. Bonds8

About 5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile

5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile (PubChem CID 167095840) has the molecular formula C39H28F7N13O2 and a molecular weight of 843.73 g/mol. Its IUPAC name is 5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile
PubChem CID167095840
Molecular FormulaC39H28F7N13O2
Molecular Weight843.73 g/mol
Exact Mass843.24
IUPAC Name5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(C(C)(C)OCc4ccc(-c5nc(N)n6nc(C#N)nc6c5-c5cc(C)nc(C(F)(F)F)c5)o4)nc23)cc(C(F)(F)F)n1
InChIInChI=1S/C39H28F7N13O2/c1-17-11-20(13-25(50-17)38(41,42)43)28-30(19-5-7-22(40)8-6-19)53-35(48)59-33(28)55-34(57-59)37(3,4)60-16-23-9-10-24(61-23)31-29(21-12-18(2)51-26(14-21)39(44,45)46)32-52-27(15-47)56-58(32)36(49)54-31/h5-14H,16H2,1-4H3,(H2,48,53)(H2,49,54)
InChIKeyQNBDVPONPGBJCC-UHFFFAOYSA-N
XLogP7.89
TPSA210.14 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.73
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile?
The IUPAC name of 5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile (CID 167095840) is 5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile is Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(C(C)(C)OCc4ccc(-c5nc(N)n6nc(C#N)nc6c5-c5cc(C)nc(C(F)(F)F)c5)o4)nc23)cc(C(F)(F)F)n1.
What is the InChIKey of 5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile?
The InChIKey is QNBDVPONPGBJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F7N13O2/c1-17-11-20(13-25(50-17)38(41,42)43)28-30(19-5-7-22(40)8-6-19)53-35(48)59-33(28)55-34(57-59)37(3,4)60-16-23-9-10-24(61-23)31-29(21-12-18(2)51-26(14-21)39(44,45)46)32-52-27(15-47)56-58(32)36(49)54-31/h5-14H,16H2,1-4H3,(H2,48,53)(H2,49,54).
What are the key properties of 5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile?
5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile has a molecular weight of 843.73 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[5-[2-[5-amino-7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]propan-2-yloxymethyl]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 167095840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).