5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C28H25F3N6O3 — CID 91280265

IUPAC5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)N1C[C@H]2C[C@H]1CN2Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C28H25F3N6O3/c1-17(38)37-15-22-12-23(37)14-35(22)13-21-11-26(33-16-32-21)40-24-5-6-25-18(9-24)7-8-36(25)27(39)34-20-4-2-3-19(10-20)28(29,30)31/h2-11,16,22-23H,12-15H2,1H3,(H,34,39)/t22-,23+/m1/s1
InChIKeyCEUZJFJSZOOQKL-PKTZIBPZSA-N
MW550.54 g/mol
LogP5.13
Rot. Bonds5

About 5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 91280265) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID91280265
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC Name5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)N1C[C@H]2C[C@H]1CN2Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C28H25F3N6O3/c1-17(38)37-15-22-12-23(37)14-35(22)13-21-11-26(33-16-32-21)40-24-5-6-25-18(9-24)7-8-36(25)27(39)34-20-4-2-3-19(10-20)28(29,30)31/h2-11,16,22-23H,12-15H2,1H3,(H,34,39)/t22-,23+/m1/s1
InChIKeyCEUZJFJSZOOQKL-PKTZIBPZSA-N
XLogP5.13
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 91280265) is 5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(=O)N1C[C@H]2C[C@H]1CN2Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is CEUZJFJSZOOQKL-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c1-17(38)37-15-22-12-23(37)14-35(22)13-21-11-26(33-16-32-21)40-24-5-6-25-18(9-24)7-8-36(25)27(39)34-20-4-2-3-19(10-20)28(29,30)31/h2-11,16,22-23H,12-15H2,1H3,(H,34,39)/t22-,23+/m1/s1.
What are the key properties of 5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-[[(1R,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-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,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 91280265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).