N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide

C35H35F3N6O2 — CID 178118947

IUPACN-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide
SMILESC#CC1CC(NC(=O)C#CC)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(C)C4)c2)C3=O)C1
InChIInChI=1S/C35H35F3N6O2/c1-5-8-31(45)40-26-11-23(6-2)17-43(19-26)18-24-12-28-29(30(13-24)35(36,37)38)20-44(32(28)46)27-10-7-9-25(14-27)34(15-22(3)16-34)33-41-39-21-42(33)4/h2,7,9-10,12-14,21-23,26H,11,15-20H2,1,3-4H3,(H,40,45)
InChIKeyYVGDPVZDEGQVAU-UHFFFAOYSA-N
MW628.70 g/mol
LogP4.67
Rot. Bonds6

About N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide

N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide (PubChem CID 178118947) has the molecular formula C35H35F3N6O2 and a molecular weight of 628.70 g/mol. Its IUPAC name is N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide
PubChem CID178118947
Molecular FormulaC35H35F3N6O2
Molecular Weight628.70 g/mol
Exact Mass628.28
IUPAC NameN-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide
SMILESC#CC1CC(NC(=O)C#CC)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(C)C4)c2)C3=O)C1
InChIInChI=1S/C35H35F3N6O2/c1-5-8-31(45)40-26-11-23(6-2)17-43(19-26)18-24-12-28-29(30(13-24)35(36,37)38)20-44(32(28)46)27-10-7-9-25(14-27)34(15-22(3)16-34)33-41-39-21-42(33)4/h2,7,9-10,12-14,21-23,26H,11,15-20H2,1,3-4H3,(H,40,45)
InChIKeyYVGDPVZDEGQVAU-UHFFFAOYSA-N
XLogP4.67
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.70
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide?
The IUPAC name of N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide (CID 178118947) is N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide.
What is the SMILES notation for N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide?
The canonical SMILES for N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide is C#CC1CC(NC(=O)C#CC)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(C)C4)c2)C3=O)C1.
What is the InChIKey of N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide?
The InChIKey is YVGDPVZDEGQVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N6O2/c1-5-8-31(45)40-26-11-23(6-2)17-43(19-26)18-24-12-28-29(30(13-24)35(36,37)38)20-44(32(28)46)27-10-7-9-25(14-27)34(15-22(3)16-34)33-41-39-21-42(33)4/h2,7,9-10,12-14,21-23,26H,11,15-20H2,1,3-4H3,(H,40,45).
What are the key properties of N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide?
N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide has a molecular weight of 628.70 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide is sourced from PubChem (CID 178118947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).