(9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C21H18F3N7O — CID 118969235

IUPAC(9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncn1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)14-8-13(9-26-10-14)16-3-4-17-19(28-16)31(15-2-1-7-30(17)11-15)20(32)29-18-5-6-25-12-27-18/h3-6,8-10,12,15H,1-2,7,11H2,(H,25,27,29,32)/t15-/m0/s1
InChIKeyKQGIJDWXDGGYRI-HNNXBMFYSA-N
MW441.42 g/mol
LogP3.97
Rot. Bonds2

About (9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969235) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is (9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118969235
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name(9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncn1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)14-8-13(9-26-10-14)16-3-4-17-19(28-16)31(15-2-1-7-30(17)11-15)20(32)29-18-5-6-25-12-27-18/h3-6,8-10,12,15H,1-2,7,11H2,(H,25,27,29,32)/t15-/m0/s1
InChIKeyKQGIJDWXDGGYRI-HNNXBMFYSA-N
XLogP3.97
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118969235) is (9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccncn1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is KQGIJDWXDGGYRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18F3N7O/c22-21(23,24)14-8-13(9-26-10-14)16-3-4-17-19(28-16)31(15-2-1-7-30(17)11-15)20(32)29-18-5-6-25-12-27-18/h3-6,8-10,12,15H,1-2,7,11H2,(H,25,27,29,32)/t15-/m0/s1.
What are the key properties of (9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 441.42 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyrimidin-4-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).