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-yloxy]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile

C38H26F7N13O2 — CID 162609661

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-yloxy]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)Oc4ccc(-c5nc(N)n6nc(C#N)nc6c5-c5cc(C)nc(C(F)(F)F)c5)o4)nc23)cc(C(F)(F)F)n1
InChIInChI=1S/C38H26F7N13O2/c1-16-11-19(13-23(49-16)37(40,41)42)27-29(18-5-7-21(39)8-6-18)52-34(47)58-32(27)54-33(56-58)36(3,4)60-26-10-9-22(59-26)30-28(20-12-17(2)50-24(14-20)38(43,44)45)31-51-25(15-46)55-57(31)35(48)53-30/h5-14H,1-4H3,(H2,47,52)(H2,48,53)
InChIKeyIMLZNQAKZZLGKK-UHFFFAOYSA-N
MW829.70 g/mol
LogP7.76
Rot. Bonds7

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-yloxy]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-yloxy]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile (PubChem CID 162609661) has the molecular formula C38H26F7N13O2 and a molecular weight of 829.70 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-yloxy]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-yloxy]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile
PubChem CID162609661
Molecular FormulaC38H26F7N13O2
Molecular Weight829.70 g/mol
Exact Mass829.22
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-yloxy]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)Oc4ccc(-c5nc(N)n6nc(C#N)nc6c5-c5cc(C)nc(C(F)(F)F)c5)o4)nc23)cc(C(F)(F)F)n1
InChIInChI=1S/C38H26F7N13O2/c1-16-11-19(13-23(49-16)37(40,41)42)27-29(18-5-7-21(39)8-6-18)52-34(47)58-32(27)54-33(56-58)36(3,4)60-26-10-9-22(59-26)30-28(20-12-17(2)50-24(14-20)38(43,44)45)31-51-25(15-46)55-57(31)35(48)53-30/h5-14H,1-4H3,(H2,47,52)(H2,48,53)
InChIKeyIMLZNQAKZZLGKK-UHFFFAOYSA-N
XLogP7.76
TPSA210.14 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.70
LogP ≤ 57.76
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-yloxy]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-yloxy]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-yloxy]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile (CID 162609661) 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-yloxy]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-yloxy]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-yloxy]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)Oc4ccc(-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-yloxy]furan-2-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile?
The InChIKey is IMLZNQAKZZLGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F7N13O2/c1-16-11-19(13-23(49-16)37(40,41)42)27-29(18-5-7-21(39)8-6-18)52-34(47)58-32(27)54-33(56-58)36(3,4)60-26-10-9-22(59-26)30-28(20-12-17(2)50-24(14-20)38(43,44)45)31-51-25(15-46)55-57(31)35(48)53-30/h5-14H,1-4H3,(H2,47,52)(H2,48,53).
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-yloxy]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-yloxy]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 829.70 g/mol, XLogP of 7.76, 7 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-yloxy]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 162609661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).