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

C28H24F3N7O2S — CID 73052551

IUPAC4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NCCCS(C)(=O)=O)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H24F3N7O2S/c1-18-23(24-11-13-34-38(24)22-9-7-19(16-32)8-10-22)17-37-26(35-27(36-37)33-12-4-14-41(2,39)40)25(18)20-5-3-6-21(15-20)28(29,30)31/h3,5-11,13,15,17H,4,12,14H2,1-2H3,(H,33,36)
InChIKeyBFDDVYGCSDLECW-UHFFFAOYSA-N
MW579.61 g/mol
LogP5.29
Rot. Bonds8

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

4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile (PubChem CID 73052551) has the molecular formula C28H24F3N7O2S and a molecular weight of 579.61 g/mol. Its IUPAC name is 4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile
PubChem CID73052551
Molecular FormulaC28H24F3N7O2S
Molecular Weight579.61 g/mol
Exact Mass579.17
IUPAC Name4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NCCCS(C)(=O)=O)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H24F3N7O2S/c1-18-23(24-11-13-34-38(24)22-9-7-19(16-32)8-10-22)17-37-26(35-27(36-37)33-12-4-14-41(2,39)40)25(18)20-5-3-6-21(15-20)28(29,30)31/h3,5-11,13,15,17H,4,12,14H2,1-2H3,(H,33,36)
InChIKeyBFDDVYGCSDLECW-UHFFFAOYSA-N
XLogP5.29
TPSA117.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile (CID 73052551) is 4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NCCCS(C)(=O)=O)nc2c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is BFDDVYGCSDLECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2S/c1-18-23(24-11-13-34-38(24)22-9-7-19(16-32)8-10-22)17-37-26(35-27(36-37)33-12-4-14-41(2,39)40)25(18)20-5-3-6-21(15-20)28(29,30)31/h3,5-11,13,15,17H,4,12,14H2,1-2H3,(H,33,36).
What are the key properties of 4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?
4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 579.61 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-methyl-2-(3-methylsulfonylpropylamino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 73052551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).