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

C26H23F3N6O2 — CID 59394640

IUPAC5-[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CN4C[C@@H]5C[C@H]4CN5)ncn3)ccc21
InChIInChI=1S/C26H23F3N6O2/c27-26(28,29)17-2-1-3-18(9-17)33-25(36)35-7-6-16-8-22(4-5-23(16)35)37-24-11-20(31-15-32-24)14-34-13-19-10-21(34)12-30-19/h1-9,11,15,19,21,30H,10,12-14H2,(H,33,36)/t19-,21-/m0/s1
InChIKeyDFZHJONIUOBPJU-FPOVZHCZSA-N
MW508.50 g/mol
LogP4.87
Rot. Bonds5

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

5-[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394640) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 5-[6-[[(1S,4S)-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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394640
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name5-[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CN4C[C@@H]5C[C@H]4CN5)ncn3)ccc21
InChIInChI=1S/C26H23F3N6O2/c27-26(28,29)17-2-1-3-18(9-17)33-25(36)35-7-6-16-8-22(4-5-23(16)35)37-24-11-20(31-15-32-24)14-34-13-19-10-21(34)12-30-19/h1-9,11,15,19,21,30H,10,12-14H2,(H,33,36)/t19-,21-/m0/s1
InChIKeyDFZHJONIUOBPJU-FPOVZHCZSA-N
XLogP4.87
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[6-[[(1S,4S)-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-[[(1S,4S)-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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394640) is 5-[6-[[(1S,4S)-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-[[(1S,4S)-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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CN4C[C@@H]5C[C@H]4CN5)ncn3)ccc21.
What is the InChIKey of 5-[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is DFZHJONIUOBPJU-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c27-26(28,29)17-2-1-3-18(9-17)33-25(36)35-7-6-16-8-22(4-5-23(16)35)37-24-11-20(31-15-32-24)14-34-13-19-10-21(34)12-30-19/h1-9,11,15,19,21,30H,10,12-14H2,(H,33,36)/t19-,21-/m0/s1.
What are the key properties of 5-[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-[[(1S,4S)-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 508.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1S,4S)-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 59394640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).