3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C22H15F3N10 — CID 139508721

IUPAC3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCc1cc(C(F)(F)F)nn1Cc1nc2c(-c3ccncn3)c(-c3cccc(C#N)c3)nc(N)n2n1
InChIInChI=1S/C22H15F3N10/c1-12-7-16(22(23,24)25)32-34(12)10-17-30-20-18(15-5-6-28-11-29-15)19(31-21(27)35(20)33-17)14-4-2-3-13(8-14)9-26/h2-8,11H,10H2,1H3,(H2,27,31)
InChIKeyRONNEODEIRRODO-UHFFFAOYSA-N
MW476.43 g/mol
LogP3.27
Rot. Bonds4

About 3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 139508721) has the molecular formula C22H15F3N10 and a molecular weight of 476.43 g/mol. Its IUPAC name is 3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID139508721
Molecular FormulaC22H15F3N10
Molecular Weight476.43 g/mol
Exact Mass476.14
IUPAC Name3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCc1cc(C(F)(F)F)nn1Cc1nc2c(-c3ccncn3)c(-c3cccc(C#N)c3)nc(N)n2n1
InChIInChI=1S/C22H15F3N10/c1-12-7-16(22(23,24)25)32-34(12)10-17-30-20-18(15-5-6-28-11-29-15)19(31-21(27)35(20)33-17)14-4-2-3-13(8-14)9-26/h2-8,11H,10H2,1H3,(H2,27,31)
InChIKeyRONNEODEIRRODO-UHFFFAOYSA-N
XLogP3.27
TPSA136.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 139508721) is 3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is Cc1cc(C(F)(F)F)nn1Cc1nc2c(-c3ccncn3)c(-c3cccc(C#N)c3)nc(N)n2n1.
What is the InChIKey of 3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is RONNEODEIRRODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N10/c1-12-7-16(22(23,24)25)32-34(12)10-17-30-20-18(15-5-6-28-11-29-15)19(31-21(27)35(20)33-17)14-4-2-3-13(8-14)9-26/h2-8,11H,10H2,1H3,(H2,27,31).
What are the key properties of 3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 476.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 139508721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).