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

C22H16F3N7O2S — CID 58032566

IUPACN-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NS(C)(=O)=O)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C22H16F3N7O2S/c1-13-18(27-2)19(15-9-7-14(12-26)8-10-15)32-21(28-20(29-32)30-35(3,33)34)31(13)17-6-4-5-16(11-17)22(23,24)25/h4-11,19H,1,3H3,(H,29,30)/t19-/m1/s1
InChIKeyWRPLOKIHVZOJIP-LJQANCHMSA-N
MW499.48 g/mol
LogP4.43
Rot. Bonds4

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

N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (PubChem CID 58032566) has the molecular formula C22H16F3N7O2S and a molecular weight of 499.48 g/mol. Its IUPAC name is N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
PubChem CID58032566
Molecular FormulaC22H16F3N7O2S
Molecular Weight499.48 g/mol
Exact Mass499.10
IUPAC NameN-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NS(C)(=O)=O)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C22H16F3N7O2S/c1-13-18(27-2)19(15-9-7-14(12-26)8-10-15)32-21(28-20(29-32)30-35(3,33)34)31(13)17-6-4-5-16(11-17)22(23,24)25/h4-11,19H,1,3H3,(H,29,30)/t19-/m1/s1
InChIKeyWRPLOKIHVZOJIP-LJQANCHMSA-N
XLogP4.43
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
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 N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (CID 58032566) is N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NS(C)(=O)=O)nn2[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is WRPLOKIHVZOJIP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H16F3N7O2S/c1-13-18(27-2)19(15-9-7-14(12-26)8-10-15)32-21(28-20(29-32)30-35(3,33)34)31(13)17-6-4-5-16(11-17)22(23,24)25/h4-11,19H,1,3H3,(H,29,30)/t19-/m1/s1.
What are the key properties of N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 499.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 58032566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).