4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile

C25H18F3N7O2S — CID 73052394

IUPAC4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2S(C)(=O)=O)cn2nc(N)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N7O2S/c1-14-18(19-8-9-31-35(19)20-7-6-15(12-29)10-21(20)38(2,36)37)13-34-23(32-24(30)33-34)22(14)16-4-3-5-17(11-16)25(26,27)28/h3-11,13H,1-2H3,(H2,30,33)
InChIKeyDLBPIPKSUXWRGD-UHFFFAOYSA-N
MW537.53 g/mol
LogP4.43
Rot. Bonds4

About 4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile

4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile (PubChem CID 73052394) has the molecular formula C25H18F3N7O2S and a molecular weight of 537.53 g/mol. Its IUPAC name is 4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile
PubChem CID73052394
Molecular FormulaC25H18F3N7O2S
Molecular Weight537.53 g/mol
Exact Mass537.12
IUPAC Name4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2S(C)(=O)=O)cn2nc(N)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N7O2S/c1-14-18(19-8-9-31-35(19)20-7-6-15(12-29)10-21(20)38(2,36)37)13-34-23(32-24(30)33-34)22(14)16-4-3-5-17(11-16)25(26,27)28/h3-11,13H,1-2H3,(H2,30,33)
InChIKeyDLBPIPKSUXWRGD-UHFFFAOYSA-N
XLogP4.43
TPSA131.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile?
The IUPAC name of 4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile (CID 73052394) is 4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile?
The canonical SMILES for 4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile is Cc1c(-c2ccnn2-c2ccc(C#N)cc2S(C)(=O)=O)cn2nc(N)nc2c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile?
The InChIKey is DLBPIPKSUXWRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O2S/c1-14-18(19-8-9-31-35(19)20-7-6-15(12-29)10-21(20)38(2,36)37)13-34-23(32-24(30)33-34)22(14)16-4-3-5-17(11-16)25(26,27)28/h3-11,13H,1-2H3,(H2,30,33).
What are the key properties of 4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile?
4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 537.53 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-amino-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 73052394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).