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

C22H19F3N6O — CID 118107001

IUPAC(9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H19F3N6O/c23-22(24,25)18-12-14(8-10-26-18)16-6-7-17-20(28-16)31(15-4-3-11-30(17)13-15)21(32)29-19-5-1-2-9-27-19/h1-2,5-10,12,15H,3-4,11,13H2,(H,27,29,32)/t15-/m0/s1
InChIKeyPBTZBDUHEOKYHU-HNNXBMFYSA-N
MW440.43 g/mol
LogP4.58
Rot. Bonds2

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

(9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107001) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is (9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118107001
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name(9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H19F3N6O/c23-22(24,25)18-12-14(8-10-26-18)16-6-7-17-20(28-16)31(15-4-3-11-30(17)13-15)21(32)29-19-5-1-2-9-27-19/h1-2,5-10,12,15H,3-4,11,13H2,(H,27,29,32)/t15-/m0/s1
InChIKeyPBTZBDUHEOKYHU-HNNXBMFYSA-N
XLogP4.58
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-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-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118107001) is (9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-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-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is PBTZBDUHEOKYHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c23-22(24,25)18-12-14(8-10-26-18)16-6-7-17-20(28-16)31(15-4-3-11-30(17)13-15)21(32)29-19-5-1-2-9-27-19/h1-2,5-10,12,15H,3-4,11,13H2,(H,27,29,32)/t15-/m0/s1.
What are the key properties of (9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 440.43 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).