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

C21H17ClFN5O — CID 118969048

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

(9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969048) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is (9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 118969048
• Molecular Formula: C21H17ClFN5O
• Molecular Weight: 409.85 g/mol
• Exact Mass: 409.11
• IUPAC Name: (9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: O=C(Nc1cncc(F)c1)N1c2nc(-c3cccc(Cl)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C21H17ClFN5O/c22-14-3-1-2-13(8-14)18-4-5-19-20(26-18)28(17-6-7-27(19)12-17)21(29)25-16-9-15(23)10-24-11-16/h1-5,8-11,17H,6-7,12H2,(H,25,29)/t17-/m0/s1
• InChIKey: ACDGESRSWHCVSB-KRWDZBQOSA-N
• XLogP: 4.57
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.85
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969048) is (9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-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)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cncc(F)c1)N1c2nc(-c3cccc(Cl)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is ACDGESRSWHCVSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c22-14-3-1-2-13(8-14)18-4-5-19-20(26-18)28(17-6-7-27(19)12-17)21(29)25-16-9-15(23)10-24-11-16/h1-5,8-11,17H,6-7,12H2,(H,25,29)/t17-/m0/s1.

What are the key properties of (9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 409.85 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).