1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C29H28F3N7O — CID 86290950

About 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 86290950) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 86290950
• Molecular Formula: C29H28F3N7O
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.23
• IUPAC Name: 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4CCc5ccc(C(F)(F)F)cc54)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H28F3N7O/c1-2-24(40)38-12-3-4-22(16-38)39-28-25(27(33)34-17-35-28)26(36-39)20-7-5-18(6-8-20)15-37-13-11-19-9-10-21(14-23(19)37)29(30,31)32/h2,5-10,14,17,22H,1,3-4,11-13,15-16H2,(H2,33,34,35)
• InChIKey: OALLGGPOKSGUJO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 86290950) is 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4CCc5ccc(C(F)(F)F)cc54)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is OALLGGPOKSGUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-2-24(40)38-12-3-4-22(16-38)39-28-25(27(33)34-17-35-28)26(36-39)20-7-5-18(6-8-20)15-37-13-11-19-9-10-21(14-23(19)37)29(30,31)32/h2,5-10,14,17,22H,1,3-4,11-13,15-16H2,(H2,33,34,35).

What are the key properties of 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 547.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86290950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).