2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one

C40H33ClF4N10O3 — CID 162237192

About 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one

2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one (PubChem CID 162237192) has the molecular formula C40H33ClF4N10O3 and a molecular weight of 813.22 g/mol. Its IUPAC name is 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one.

Molecular Properties

• Compound Name: 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
• PubChem CID: 162237192
• Molecular Formula: C40H33ClF4N10O3
• Molecular Weight: 813.22 g/mol
• Exact Mass: 812.24
• IUPAC Name: 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
• SMILES: Cn1cc(-c2cc(F)c(CN3Cc4ccc(N)nc4C3=O)c(F)c2)cn1.Cn1cc(-c2cc(F)c(CN3Cc4ccc5nccn5c4C3=O)c(F)c2)cn1.O=CCCl
• InChI: InChI=1S/C20H15F2N5O.C18H15F2N5O.C2H3ClO/c1-25-9-14(8-24-25)13-6-16(21)15(17(22)7-13)11-26-10-12-2-3-18-23-4-5-27(18)19(12)20(26)28;1-24-7-12(6-22-24)11-4-14(19)13(15(20)5-11)9-25-8-10-2-3-16(21)23-17(10)18(25)26;3-1-2-4/h2-9H,10-11H2,1H3;2-7H,8-9H2,1H3,(H2,21,23);2H,1H2
• InChIKey: ZWFHQSFHQYIMJX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 149.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.22
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?

The IUPAC name of 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one (CID 162237192) is 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one.

What is the SMILES notation for 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?

The canonical SMILES for 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one is Cn1cc(-c2cc(F)c(CN3Cc4ccc(N)nc4C3=O)c(F)c2)cn1.Cn1cc(-c2cc(F)c(CN3Cc4ccc5nccn5c4C3=O)c(F)c2)cn1.O=CCCl.

What is the InChIKey of 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?

The InChIKey is ZWFHQSFHQYIMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O.C18H15F2N5O.C2H3ClO/c1-25-9-14(8-24-25)13-6-16(21)15(17(22)7-13)11-26-10-12-2-3-18-23-4-5-27(18)19(12)20(26)28;1-24-7-12(6-22-24)11-4-14(19)13(15(20)5-11)9-25-8-10-2-3-16(21)23-17(10)18(25)26;3-1-2-4/h2-9H,10-11H2,1H3;2-7H,8-9H2,1H3,(H2,21,23);2H,1H2.

What are the key properties of 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?

2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one has a molecular weight of 813.22 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one is sourced from PubChem (CID 162237192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).