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

C34H43F3N8O — CID 164869151

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

6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869151) has the molecular formula C34H43F3N8O and a molecular weight of 636.77 g/mol. Its IUPAC name is 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164869151
• Molecular Formula: C34H43F3N8O
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.35
• IUPAC Name: 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: C=CCNc1cc(C2(Cc3nncn3C)CCC2)cc(N2Cc3c(cc(CN4CCN(C)C[C@@H]4C(C)C)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C34H43F3N8O/c1-6-10-38-29-15-24(33(8-7-9-33)17-31-41-39-21-43(31)5)16-30(40-29)45-19-26-25(32(45)46)13-23(14-27(26)34(35,36)37)18-44-12-11-42(4)20-28(44)22(2)3/h6,13-16,21-22,28H,1,7-12,17-20H2,2-5H3,(H,38,40)/t28-/m1/s1
• InChIKey: NQYLCVJGUIAUJB-MUUNZHRXSA-N
• XLogP: 5.42
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869151) is 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=CCNc1cc(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 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is NQYLCVJGUIAUJB-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H43F3N8O/c1-6-10-38-29-15-24(33(8-7-9-33)17-31-41-39-21-43(31)5)16-30(40-29)45-19-26-25(32(45)46)13-23(14-27(26)34(35,36)37)18-44-12-11-42(4)20-28(44)22(2)3/h6,13-16,21-22,28H,1,7-12,17-20H2,2-5H3,(H,38,40)/t28-/m1/s1.

What are the key properties of 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 636.77 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(prop-2-enylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).