N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C24H23F3N6O4 — CID 140675916

About N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 140675916) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 140675916
• Molecular Formula: C24H23F3N6O4
• Molecular Weight: 516.48 g/mol
• Exact Mass: 516.17
• IUPAC Name: N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: O=C(Nc1ccnc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2
• InChI: InChI=1S/C24H23F3N6O4/c25-24(26,27)15-3-1-2-14(10-15)18-4-5-19-21(29-18)33(16-7-9-32(19)11-16)23(36)31-20-6-8-28-22(30-20)37-13-17(35)12-34/h1-6,8,10,16-17,34-35H,7,9,11-13H2,(H,28,30,31,36)/t16?,17-/m0/s1
• InChIKey: ADKPOFKRTOKGDA-DJNXLDHESA-N
• XLogP: 2.92
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 140675916) is N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccnc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2.

What is the InChIKey of N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is ADKPOFKRTOKGDA-DJNXLDHESA-N. The full InChI is InChI=1S/C24H23F3N6O4/c25-24(26,27)15-3-1-2-14(10-15)18-4-5-19-21(29-18)33(16-7-9-32(19)11-16)23(36)31-20-6-8-28-22(30-20)37-13-17(35)12-34/h1-6,8,10,16-17,34-35H,7,9,11-13H2,(H,28,30,31,36)/t16?,17-/m0/s1.

What are the key properties of N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 140675916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).