(9S)-N-(4-piperidin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C26H26F3N7O — CID 118124627

IUPAC(9S)-N-(4-piperidin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nccc(N2CCCCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C26H26F3N7O/c27-26(28,29)18-6-4-5-17(15-18)20-7-8-21-23(31-20)36(19-10-14-35(21)16-19)25(37)33-24-30-11-9-22(32-24)34-12-2-1-3-13-34/h4-9,11,15,19H,1-3,10,12-14,16H2,(H,30,32,33,37)/t19-/m0/s1
InChIKeyFCEITGNTTLYGAM-IBGZPJMESA-N
MW509.54 g/mol
LogP5.18
Rot. Bonds3

About (9S)-N-(4-piperidin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(4-piperidin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118124627) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is (9S)-N-(4-piperidin-1-ylpyrimidin-2-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(9S)-N-(4-piperidin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118124627
Molecular FormulaC26H26F3N7O
Molecular Weight509.54 g/mol
Exact Mass509.22
IUPAC Name(9S)-N-(4-piperidin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nccc(N2CCCCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C26H26F3N7O/c27-26(28,29)18-6-4-5-17(15-18)20-7-8-21-23(31-20)36(19-10-14-35(21)16-19)25(37)33-24-30-11-9-22(32-24)34-12-2-1-3-13-34/h4-9,11,15,19H,1-3,10,12-14,16H2,(H,30,32,33,37)/t19-/m0/s1
InChIKeyFCEITGNTTLYGAM-IBGZPJMESA-N
XLogP5.18
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4-piperidin-1-ylpyrimidin-2-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 (9S)-N-(4-piperidin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118124627) is (9S)-N-(4-piperidin-1-ylpyrimidin-2-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 (9S)-N-(4-piperidin-1-ylpyrimidin-2-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 (9S)-N-(4-piperidin-1-ylpyrimidin-2-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(Nc1nccc(N2CCCCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(4-piperidin-1-ylpyrimidin-2-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 FCEITGNTTLYGAM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26F3N7O/c27-26(28,29)18-6-4-5-17(15-18)20-7-8-21-23(31-20)36(19-10-14-35(21)16-19)25(37)33-24-30-11-9-22(32-24)34-12-2-1-3-13-34/h4-9,11,15,19H,1-3,10,12-14,16H2,(H,30,32,33,37)/t19-/m0/s1.
What are the key properties of (9S)-N-(4-piperidin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(4-piperidin-1-ylpyrimidin-2-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 509.54 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(4-piperidin-1-ylpyrimidin-2-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 118124627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).