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

C26H20F3N7O3S — CID 66628430

IUPACN-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)n2nc(NC(=O)C3CC3)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N7O3S/c1-14-20(13-31)22(19-9-6-15(12-30)10-21(19)40(2,38)39)36-25(33-24(34-36)32-23(37)16-7-8-16)35(14)18-5-3-4-17(11-18)26(27,28)29/h3-6,9-11,16,22H,7-8H2,1-2H3,(H,32,34,37)/t22-/m1/s1
InChIKeyCMGNSYYQCOGFEW-JOCHJYFZSA-N
MW567.55 g/mol
LogP4.46
Rot. Bonds5

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

N-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 66628430) has the molecular formula C26H20F3N7O3S and a molecular weight of 567.55 g/mol. Its IUPAC name is N-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID66628430
Molecular FormulaC26H20F3N7O3S
Molecular Weight567.55 g/mol
Exact Mass567.13
IUPAC NameN-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)n2nc(NC(=O)C3CC3)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N7O3S/c1-14-20(13-31)22(19-9-6-15(12-30)10-21(19)40(2,38)39)36-25(33-24(34-36)32-23(37)16-7-8-16)35(14)18-5-3-4-17(11-18)26(27,28)29/h3-6,9-11,16,22H,7-8H2,1-2H3,(H,32,34,37)/t22-/m1/s1
InChIKeyCMGNSYYQCOGFEW-JOCHJYFZSA-N
XLogP4.46
TPSA144.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide (CID 66628430) is N-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-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-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)n2nc(NC(=O)C3CC3)nc2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is CMGNSYYQCOGFEW-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H20F3N7O3S/c1-14-20(13-31)22(19-9-6-15(12-30)10-21(19)40(2,38)39)36-25(33-24(34-36)32-23(37)16-7-8-16)35(14)18-5-3-4-17(11-18)26(27,28)29/h3-6,9-11,16,22H,7-8H2,1-2H3,(H,32,34,37)/t22-/m1/s1.
What are the key properties of N-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-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 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-6-cyano-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 66628430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).