3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C32H36F3N5O3 — CID 165372843

About 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 165372843) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• PubChem CID: 165372843
• Molecular Formula: C32H36F3N5O3
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.28
• IUPAC Name: 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCC(N5CC6(COC6)C5)CC4)cccc3n2CC(F)(F)F)c(O)c1
• InChI: InChI=1S/C32H36F3N5O3/c1-36-30(42)21-7-12-27(29(41)14-21)37-13-3-4-24-15-25-26(5-2-6-28(25)40(24)18-32(33,34)35)38-22-8-10-23(11-9-22)39-16-31(17-39)19-43-20-31/h2,5-7,12,14-15,22-23,37-38,41H,8-11,13,16-20H2,1H3,(H,36,42)
• InChIKey: QNTUGRWKITWTRX-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 90.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The IUPAC name of 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 165372843) is 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

What is the SMILES notation for 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The canonical SMILES for 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCC(N5CC6(COC6)C5)CC4)cccc3n2CC(F)(F)F)c(O)c1.

What is the InChIKey of 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The InChIKey is QNTUGRWKITWTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O3/c1-36-30(42)21-7-12-27(29(41)14-21)37-13-3-4-24-15-25-26(5-2-6-28(25)40(24)18-32(33,34)35)38-22-8-10-23(11-9-22)39-16-31(17-39)19-43-20-31/h2,5-7,12,14-15,22-23,37-38,41H,8-11,13,16-20H2,1H3,(H,36,42).

What are the key properties of 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 595.67 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 165372843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).