2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C33H42F4N8O2 — CID 164869391

IUPAC2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3([C@@H](F)c4nncn4C)CCC3)cc(NCCO)n1)C2=O
InChIInChI=1S/C33H42F4N8O2/c1-20(2)26-18-42(3)9-10-44(26)16-21-12-23-24(25(13-21)33(35,36)37)17-45(31(23)47)28-15-22(14-27(40-28)38-8-11-46)32(6-5-7-32)29(34)30-41-39-19-43(30)4/h12-15,19-20,26,29,46H,5-11,16-18H2,1-4H3,(H,38,40)/t26-,29+/m1/s1
InChIKeyLMGIPMGVCJXOAB-UHSQPCAPSA-N
MW658.75 g/mol
LogP4.70
Rot. Bonds10

About 2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869391) has the molecular formula C33H42F4N8O2 and a molecular weight of 658.75 g/mol. Its IUPAC name is 2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869391
Molecular FormulaC33H42F4N8O2
Molecular Weight658.75 g/mol
Exact Mass658.34
IUPAC Name2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3([C@@H](F)c4nncn4C)CCC3)cc(NCCO)n1)C2=O
InChIInChI=1S/C33H42F4N8O2/c1-20(2)26-18-42(3)9-10-44(26)16-21-12-23-24(25(13-21)33(35,36)37)17-45(31(23)47)28-15-22(14-27(40-28)38-8-11-46)32(6-5-7-32)29(34)30-41-39-19-43(30)4/h12-15,19-20,26,29,46H,5-11,16-18H2,1-4H3,(H,38,40)/t26-,29+/m1/s1
InChIKeyLMGIPMGVCJXOAB-UHSQPCAPSA-N
XLogP4.70
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.75
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869391) is 2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3([C@@H](F)c4nncn4C)CCC3)cc(NCCO)n1)C2=O.
What is the InChIKey of 2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is LMGIPMGVCJXOAB-UHSQPCAPSA-N. The full InChI is InChI=1S/C33H42F4N8O2/c1-20(2)26-18-42(3)9-10-44(26)16-21-12-23-24(25(13-21)33(35,36)37)17-45(31(23)47)28-15-22(14-27(40-28)38-8-11-46)32(6-5-7-32)29(34)30-41-39-19-43(30)4/h12-15,19-20,26,29,46H,5-11,16-18H2,1-4H3,(H,38,40)/t26-,29+/m1/s1.
What are the key properties of 2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 658.75 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-hydroxyethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).