(9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H16BrF3N6O — CID 121350560

IUPAC(9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cc(Br)ccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H16BrF3N6O/c22-13-4-7-27-18(10-13)29-20(32)31-14-5-8-30(11-14)16-2-1-15(28-19(16)31)12-3-6-26-17(9-12)21(23,24)25/h1-4,6-7,9-10,14H,5,8,11H2,(H,27,29,32)/t14-/m0/s1
InChIKeyRSXQRLRFZRXNER-AWEZNQCLSA-N
MW505.30 g/mol
LogP4.95
Rot. Bonds2

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

(9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121350560) has the molecular formula C21H16BrF3N6O and a molecular weight of 505.30 g/mol. Its IUPAC name is (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121350560
Molecular FormulaC21H16BrF3N6O
Molecular Weight505.30 g/mol
Exact Mass504.05
IUPAC Name(9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cc(Br)ccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H16BrF3N6O/c22-13-4-7-27-18(10-13)29-20(32)31-14-5-8-30(11-14)16-2-1-15(28-19(16)31)12-3-6-26-17(9-12)21(23,24)25/h1-4,6-7,9-10,14H,5,8,11H2,(H,27,29,32)/t14-/m0/s1
InChIKeyRSXQRLRFZRXNER-AWEZNQCLSA-N
XLogP4.95
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.30
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121350560) is (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-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-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cc(Br)ccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is RSXQRLRFZRXNER-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H16BrF3N6O/c22-13-4-7-27-18(10-13)29-20(32)31-14-5-8-30(11-14)16-2-1-15(28-19(16)31)12-3-6-26-17(9-12)21(23,24)25/h1-4,6-7,9-10,14H,5,8,11H2,(H,27,29,32)/t14-/m0/s1.
What are the key properties of (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 505.30 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121350560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).