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

C33H41F5N8O — CID 164869117

IUPAC2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(C2(Cc3nncn3C)CC(F)(F)C2)cc(N2Cc3c(cc(CN4CCN(C)C[C@@H]4C(C)C)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C33H41F5N8O/c1-6-39-27-11-22(31(17-32(34,35)18-31)13-29-42-40-19-44(29)5)12-28(41-27)46-15-24-23(30(46)47)9-21(10-25(24)33(36,37)38)14-45-8-7-43(4)16-26(45)20(2)3/h9-12,19-20,26H,6-8,13-18H2,1-5H3,(H,39,41)/t26-/m1/s1
InChIKeyQCHGKVIHYHXALZ-AREMUKBSSA-N
MW660.74 g/mol
LogP5.50
Rot. Bonds9

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

2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869117) has the molecular formula C33H41F5N8O and a molecular weight of 660.74 g/mol. Its IUPAC name is 2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869117
Molecular FormulaC33H41F5N8O
Molecular Weight660.74 g/mol
Exact Mass660.33
IUPAC Name2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(C2(Cc3nncn3C)CC(F)(F)C2)cc(N2Cc3c(cc(CN4CCN(C)C[C@@H]4C(C)C)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C33H41F5N8O/c1-6-39-27-11-22(31(17-32(34,35)18-31)13-29-42-40-19-44(29)5)12-28(41-27)46-15-24-23(30(46)47)9-21(10-25(24)33(36,37)38)14-45-8-7-43(4)16-26(45)20(2)3/h9-12,19-20,26H,6-8,13-18H2,1-5H3,(H,39,41)/t26-/m1/s1
InChIKeyQCHGKVIHYHXALZ-AREMUKBSSA-N
XLogP5.50
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-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-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-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-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869117) is 2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-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-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-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-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(C2(Cc3nncn3C)CC(F)(F)C2)cc(N2Cc3c(cc(CN4CCN(C)C[C@@H]4C(C)C)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is QCHGKVIHYHXALZ-AREMUKBSSA-N. The full InChI is InChI=1S/C33H41F5N8O/c1-6-39-27-11-22(31(17-32(34,35)18-31)13-29-42-40-19-44(29)5)12-28(41-27)46-15-24-23(30(46)47)9-21(10-25(24)33(36,37)38)14-45-8-7-43(4)16-26(45)20(2)3/h9-12,19-20,26H,6-8,13-18H2,1-5H3,(H,39,41)/t26-/m1/s1.
What are the key properties of 2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 660.74 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).