(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one

C30H24ClFN6O2 — CID 176628874

About (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one

(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one (PubChem CID 176628874) has the molecular formula C30H24ClFN6O2 and a molecular weight of 555.01 g/mol. Its IUPAC name is (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one.

Molecular Properties

• Compound Name: (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one
• PubChem CID: 176628874
• Molecular Formula: C30H24ClFN6O2
• Molecular Weight: 555.01 g/mol
• Exact Mass: 554.16
• IUPAC Name: (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one
• SMILES: CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)Cc2cn(-c3cnccc3F)c3cccc1c23
• InChI: InChI=1S/C30H24ClFN6O2/c1-35-22-8-5-9-23-26(22)19(17-37(23)25-15-33-12-10-21(25)32)14-24(29(35)39)36-13-11-20-27(30(36)40)34-38(28(20)31)16-18-6-3-2-4-7-18/h2-10,12,15,17,24H,11,13-14,16H2,1H3/t24-/m0/s1
• InChIKey: NURJDURJWVKSSB-DEOSSOPVSA-N
• XLogP: 4.65
• TPSA: 76.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.01
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one?

The IUPAC name of (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one (CID 176628874) is (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one.

What is the SMILES notation for (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one?

The canonical SMILES for (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one is CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)Cc2cn(-c3cnccc3F)c3cccc1c23.

What is the InChIKey of (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one?

The InChIKey is NURJDURJWVKSSB-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H24ClFN6O2/c1-35-22-8-5-9-23-26(22)19(17-37(23)25-15-33-12-10-21(25)32)14-24(29(35)39)36-13-11-20-27(30(36)40)34-38(28(20)31)16-18-6-3-2-4-7-18/h2-10,12,15,17,24H,11,13-14,16H2,1H3/t24-/m0/s1.

What are the key properties of (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one?

(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one has a molecular weight of 555.01 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one is sourced from PubChem (CID 176628874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).