(9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide

C18H16ClF3N6O2 — CID 121357989

About (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide

(9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 121357989) has the molecular formula C18H16ClF3N6O2 and a molecular weight of 440.81 g/mol. Its IUPAC name is (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
• PubChem CID: 121357989
• Molecular Formula: C18H16ClF3N6O2
• Molecular Weight: 440.81 g/mol
• Exact Mass: 440.10
• IUPAC Name: (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
• SMILES: O=C(NCC(F)(F)F)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1ccccn1
• InChI: InChI=1S/C18H16ClF3N6O2/c19-11-7-12-15(26-14(11)16(29)24-9-18(20,21)22)28(10-4-6-27(12)8-10)17(30)25-13-3-1-2-5-23-13/h1-3,5,7,10H,4,6,8-9H2,(H,24,29)(H,23,25,30)/t10-/m0/s1
• InChIKey: GHDXEHDFOZPKKL-JTQLQIEISA-N
• XLogP: 3.05
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.81
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?

The IUPAC name of (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide (CID 121357989) is (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide.

What is the SMILES notation for (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?

The canonical SMILES for (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide is O=C(NCC(F)(F)F)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.

What is the InChIKey of (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?

The InChIKey is GHDXEHDFOZPKKL-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16ClF3N6O2/c19-11-7-12-15(26-14(11)16(29)24-9-18(20,21)22)28(10-4-6-27(12)8-10)17(30)25-13-3-1-2-5-23-13/h1-3,5,7,10H,4,6,8-9H2,(H,24,29)(H,23,25,30)/t10-/m0/s1.

What are the key properties of (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?

(9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 440.81 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 121357989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).