5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C28H25F3N6O3 — CID 89056231

About 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 89056231) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
• PubChem CID: 89056231
• Molecular Formula: C28H25F3N6O3
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.19
• IUPAC Name: 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
• SMILES: CC(=O)N1CCC2[C@@H](C1)N2Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
• InChI: InChI=1S/C28H25F3N6O3/c1-17(38)35-9-8-24-25(15-35)37(24)14-21-13-26(33-16-32-21)40-22-5-6-23-18(11-22)7-10-36(23)27(39)34-20-4-2-3-19(12-20)28(29,30)31/h2-7,10-13,16,24-25H,8-9,14-15H2,1H3,(H,34,39)/t24?,25-,37?/m1/s1
• InChIKey: SQYPFASEHXPXBK-SPOAWSPFSA-N
• XLogP: 5.13
• TPSA: 92.36 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	550.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The IUPAC name of 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 89056231) is 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

What is the SMILES notation for 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The canonical SMILES for 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(=O)N1CCC2[C@@H](C1)N2Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.

What is the InChIKey of 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The InChIKey is SQYPFASEHXPXBK-SPOAWSPFSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c1-17(38)35-9-8-24-25(15-35)37(24)14-21-13-26(33-16-32-21)40-22-5-6-23-18(11-22)7-10-36(23)27(39)34-20-4-2-3-19(12-20)28(29,30)31/h2-7,10-13,16,24-25H,8-9,14-15H2,1H3,(H,34,39)/t24?,25-,37?/m1/s1.

What are the key properties of 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 89056231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).