6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile

C21H17F3N8 — CID 59313101

IUPAC6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESCc1nc2cc(-c3ccc(C(F)(F)F)cc3)nc(NCCNc3ccc(C#N)cn3)n2n1
InChIInChI=1S/C21H17F3N8/c1-13-29-19-10-17(15-3-5-16(6-4-15)21(22,23)24)30-20(32(19)31-13)27-9-8-26-18-7-2-14(11-25)12-28-18/h2-7,10,12H,8-9H2,1H3,(H,26,28)(H,27,30)
InChIKeyWPZGKJBCEHVXFW-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.91
Rot. Bonds6

About 6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 59313101) has the molecular formula C21H17F3N8 and a molecular weight of 438.42 g/mol. Its IUPAC name is 6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID59313101
Molecular FormulaC21H17F3N8
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC Name6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESCc1nc2cc(-c3ccc(C(F)(F)F)cc3)nc(NCCNc3ccc(C#N)cn3)n2n1
InChIInChI=1S/C21H17F3N8/c1-13-29-19-10-17(15-3-5-16(6-4-15)21(22,23)24)30-20(32(19)31-13)27-9-8-26-18-7-2-14(11-25)12-28-18/h2-7,10,12H,8-9H2,1H3,(H,26,28)(H,27,30)
InChIKeyWPZGKJBCEHVXFW-UHFFFAOYSA-N
XLogP3.91
TPSA103.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 59313101) is 6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile is Cc1nc2cc(-c3ccc(C(F)(F)F)cc3)nc(NCCNc3ccc(C#N)cn3)n2n1.
What is the InChIKey of 6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is WPZGKJBCEHVXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8/c1-13-29-19-10-17(15-3-5-16(6-4-15)21(22,23)24)30-20(32(19)31-13)27-9-8-26-18-7-2-14(11-25)12-28-18/h2-7,10,12H,8-9H2,1H3,(H,26,28)(H,27,30).
What are the key properties of 6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 438.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 59313101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).