14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

C20H15F2N3O2 — CID 67411526

About 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (PubChem CID 67411526) has the molecular formula C20H15F2N3O2 and a molecular weight of 367.36 g/mol. Its IUPAC name is 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

Molecular Properties

• Compound Name: 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
• PubChem CID: 67411526
• Molecular Formula: C20H15F2N3O2
• Molecular Weight: 367.36 g/mol
• Exact Mass: 367.11
• IUPAC Name: 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
• SMILES: Cn1cc(-c2cnc3ccc4ccc([C@@H](O)C(F)F)cc4c(=O)c3c2)cn1
• InChI: InChI=1S/C20H15F2N3O2/c1-25-10-14(9-24-25)13-7-16-17(23-8-13)5-4-11-2-3-12(18(26)20(21)22)6-15(11)19(16)27/h2-10,18,20,26H,1H3/t18-/m1/s1
• InChIKey: QVGIIXZAXKMWGF-GOSISDBHSA-N
• XLogP: 3.45
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.36
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?

The IUPAC name of 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (CID 67411526) is 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

What is the SMILES notation for 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?

The canonical SMILES for 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is Cn1cc(-c2cnc3ccc4ccc([C@@H](O)C(F)F)cc4c(=O)c3c2)cn1.

What is the InChIKey of 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?

The InChIKey is QVGIIXZAXKMWGF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H15F2N3O2/c1-25-10-14(9-24-25)13-7-16-17(23-8-13)5-4-11-2-3-12(18(26)20(21)22)6-15(11)19(16)27/h2-10,18,20,26H,1H3/t18-/m1/s1.

What are the key properties of 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?

14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one has a molecular weight of 367.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is sourced from PubChem (CID 67411526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).