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

C26H20F3N7O3S — CID 58032554

IUPACN-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CC3)nn2[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C26H20F3N7O3S/c1-14-21(31-2)22(19-10-7-15(13-30)11-20(19)40(3,38)39)36-25(33-24(34-36)32-23(37)16-8-9-16)35(14)18-6-4-5-17(12-18)26(27,28)29/h4-7,10-12,16,22H,8-9H2,1,3H3,(H,32,34,37)/t22-/m1/s1
InChIKeyOYOWDDFYVROSHC-JOCHJYFZSA-N
MW567.55 g/mol
LogP4.81
Rot. Bonds5

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

N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 58032554) has the molecular formula C26H20F3N7O3S and a molecular weight of 567.55 g/mol. Its IUPAC name is N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID58032554
Molecular FormulaC26H20F3N7O3S
Molecular Weight567.55 g/mol
Exact Mass567.13
IUPAC NameN-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CC3)nn2[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C26H20F3N7O3S/c1-14-21(31-2)22(19-10-7-15(13-30)11-20(19)40(3,38)39)36-25(33-24(34-36)32-23(37)16-8-9-16)35(14)18-6-4-5-17(12-18)26(27,28)29/h4-7,10-12,16,22H,8-9H2,1,3H3,(H,32,34,37)/t22-/m1/s1
InChIKeyOYOWDDFYVROSHC-JOCHJYFZSA-N
XLogP4.81
TPSA125.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 58133782
benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate
CID 58032591
tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate
CID 58032606
2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide
CID 58133835
4-[(4R)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 58133747
(4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
CID 58133706
4-[(4R)-3-(2,6-dimethylmorpholine-4-carbonyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 58133786
(4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
CID 58133816
4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 58133828
4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 58133838
5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride
CID 58133688
4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile
CID 159924944

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide (CID 58032554) is N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CC3)nn2[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.
What is the InChIKey of N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is OYOWDDFYVROSHC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H20F3N7O3S/c1-14-21(31-2)22(19-10-7-15(13-30)11-20(19)40(3,38)39)36-25(33-24(34-36)32-23(37)16-8-9-16)35(14)18-6-4-5-17(12-18)26(27,28)29/h4-7,10-12,16,22H,8-9H2,1,3H3,(H,32,34,37)/t22-/m1/s1.
What are the key properties of N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 567.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58032554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).