N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide

C33H41F3N8O2 — CID 164869219

IUPACN-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C2(Cc3nncn3C)CCC2)cc(N2Cc3c(cc(CN4CCN(C)C[C@@H]4C(C)C)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C33H41F3N8O2/c1-20(2)27-18-41(4)9-10-43(27)16-22-11-24-25(26(12-22)33(34,35)36)17-44(31(24)46)29-14-23(13-28(39-29)38-21(3)45)32(7-6-8-32)15-30-40-37-19-42(30)5/h11-14,19-20,27H,6-10,15-18H2,1-5H3,(H,38,39,45)/t27-/m1/s1
InChIKeyOMAYMYMXNYLGNE-HHHXNRCGSA-N
MW638.74 g/mol
LogP4.78
Rot. Bonds8

About N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide

N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide (PubChem CID 164869219) has the molecular formula C33H41F3N8O2 and a molecular weight of 638.74 g/mol. Its IUPAC name is N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide
PubChem CID164869219
Molecular FormulaC33H41F3N8O2
Molecular Weight638.74 g/mol
Exact Mass638.33
IUPAC NameN-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C2(Cc3nncn3C)CCC2)cc(N2Cc3c(cc(CN4CCN(C)C[C@@H]4C(C)C)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C33H41F3N8O2/c1-20(2)27-18-41(4)9-10-43(27)16-22-11-24-25(26(12-22)33(34,35)36)17-44(31(24)46)29-14-23(13-28(39-29)38-21(3)45)32(7-6-8-32)15-30-40-37-19-42(30)5/h11-14,19-20,27H,6-10,15-18H2,1-5H3,(H,38,39,45)/t27-/m1/s1
InChIKeyOMAYMYMXNYLGNE-HHHXNRCGSA-N
XLogP4.78
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.74
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide (CID 164869219) is N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(C2(Cc3nncn3C)CCC2)cc(N2Cc3c(cc(CN4CCN(C)C[C@@H]4C(C)C)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide?
The InChIKey is OMAYMYMXNYLGNE-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H41F3N8O2/c1-20(2)27-18-41(4)9-10-43(27)16-22-11-24-25(26(12-22)33(34,35)36)17-44(31(24)46)29-14-23(13-28(39-29)38-21(3)45)32(7-6-8-32)15-30-40-37-19-42(30)5/h11-14,19-20,27H,6-10,15-18H2,1-5H3,(H,38,39,45)/t27-/m1/s1.
What are the key properties of N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide?
N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide has a molecular weight of 638.74 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 164869219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).