1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone

C37H48F3N7O2 — CID 155459183

About 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone

1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 155459183) has the molecular formula C37H48F3N7O2 and a molecular weight of 679.83 g/mol. Its IUPAC name is 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
• PubChem CID: 155459183
• Molecular Formula: C37H48F3N7O2
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.38
• IUPAC Name: 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
• SMILES: CC(C)(N)c1ccc(NCC#Cc2cc3cc(CNC4CCN(C(=O)CN5CCC6(CCOC6)CC5)CC4)ccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C37H48F3N7O2/c1-35(2,41)33-8-6-30(23-44-33)42-14-3-4-31-21-28-20-27(5-7-32(28)47(31)25-37(38,39)40)22-43-29-9-15-46(16-10-29)34(48)24-45-17-11-36(12-18-45)13-19-49-26-36/h5-8,20-21,23,29,42-43H,9-19,22,24-26,41H2,1-2H3
• InChIKey: TVHYFIKQMJNWCF-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 100.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?

The IUPAC name of 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 155459183) is 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone.

What is the SMILES notation for 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?

The canonical SMILES for 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone is CC(C)(N)c1ccc(NCC#Cc2cc3cc(CNC4CCN(C(=O)CN5CCC6(CCOC6)CC5)CC4)ccc3n2CC(F)(F)F)cn1.

What is the InChIKey of 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?

The InChIKey is TVHYFIKQMJNWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F3N7O2/c1-35(2,41)33-8-6-30(23-44-33)42-14-3-4-31-21-28-20-27(5-7-32(28)47(31)25-37(38,39)40)22-43-29-9-15-46(16-10-29)34(48)24-45-17-11-36(12-18-45)13-19-49-26-36/h5-8,20-21,23,29,42-43H,9-19,22,24-26,41H2,1-2H3.

What are the key properties of 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?

1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 679.83 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 155459183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).