4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile

C25H19F3N6O2S — CID 58032556

IUPAC4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(S(=O)(=O)CC3CC3)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H19F3N6O2S/c1-15-21(30-2)22(18-10-8-16(13-29)9-11-18)34-24(31-23(32-34)37(35,36)14-17-6-7-17)33(15)20-5-3-4-19(12-20)25(26,27)28/h3-5,8-12,17,22H,6-7,14H2,1H3/t22-/m1/s1
InChIKeyPAVGLHSLFZGTIZ-JOCHJYFZSA-N
MW524.53 g/mol
LogP5.24
Rot. Bonds5

About 4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile

4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (PubChem CID 58032556) has the molecular formula C25H19F3N6O2S and a molecular weight of 524.53 g/mol. Its IUPAC name is 4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
PubChem CID58032556
Molecular FormulaC25H19F3N6O2S
Molecular Weight524.53 g/mol
Exact Mass524.12
IUPAC Name4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(S(=O)(=O)CC3CC3)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H19F3N6O2S/c1-15-21(30-2)22(18-10-8-16(13-29)9-11-18)34-24(31-23(32-34)37(35,36)14-17-6-7-17)33(15)20-5-3-4-19(12-20)25(26,27)28/h3-5,8-12,17,22H,6-7,14H2,1H3/t22-/m1/s1
InChIKeyPAVGLHSLFZGTIZ-JOCHJYFZSA-N
XLogP5.24
TPSA96.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (CID 58032556) is 4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(S(=O)(=O)CC3CC3)nn2[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The InChIKey is PAVGLHSLFZGTIZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19F3N6O2S/c1-15-21(30-2)22(18-10-8-16(13-29)9-11-18)34-24(31-23(32-34)37(35,36)14-17-6-7-17)33(15)20-5-3-4-19(12-20)25(26,27)28/h3-5,8-12,17,22H,6-7,14H2,1H3/t22-/m1/s1.
What are the key properties of 4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile has a molecular weight of 524.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-2-(cyclopropylmethylsulfonyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 58032556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).