7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane

C49H40ClF3N12O8 — CID 158226672

About 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane

7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane (PubChem CID 158226672) has the molecular formula C49H40ClF3N12O8 and a molecular weight of 1017.38 g/mol. Its IUPAC name is 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane.

Molecular Properties

• Compound Name: 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane
• PubChem CID: 158226672
• Molecular Formula: C49H40ClF3N12O8
• Molecular Weight: 1017.38 g/mol
• Exact Mass: 1016.27
• IUPAC Name: 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane
• SMILES: C.NC1N=Nc2nc(Cl)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5c(c(F)cc43)CCCO5)cc21.NC1N=Nc2nc(F)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5c(c(F)cc43)CCCO5)cc21
• InChI: InChI=1S/C24H18ClFN6O4.C24H18F2N6O4.CH4/c25-20-10(7-13-21(27)30-31-22(13)29-20)9-32-15-8-14(26)11-4-2-6-36-19(11)17(15)16(18(32)24(34)35)12-3-1-5-28-23(12)33;25-14-8-15-17(19-11(14)4-2-6-36-19)16(12-3-1-5-28-23(12)33)18(24(34)35)32(15)9-10-7-13-21(27)30-31-22(13)29-20(10)26;/h2*1,3,5,7-8,21H,2,4,6,9,27H2,(H,28,33)(H,34,35);1H4
• InChIKey: GDWMFJQATAFUBD-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 295.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.38
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane?

The IUPAC name of 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane (CID 158226672) is 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane.

What is the SMILES notation for 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane?

The canonical SMILES for 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane is C.NC1N=Nc2nc(Cl)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5c(c(F)cc43)CCCO5)cc21.NC1N=Nc2nc(F)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5c(c(F)cc43)CCCO5)cc21.

What is the InChIKey of 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane?

The InChIKey is GDWMFJQATAFUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O4.C24H18F2N6O4.CH4/c25-20-10(7-13-21(27)30-31-22(13)29-20)9-32-15-8-14(26)11-4-2-6-36-19(11)17(15)16(18(32)24(34)35)12-3-1-5-28-23(12)33;25-14-8-15-17(19-11(14)4-2-6-36-19)16(12-3-1-5-28-23(12)33)18(24(34)35)32(15)9-10-7-13-21(27)30-31-22(13)29-20(10)26;/h2*1,3,5,7-8,21H,2,4,6,9,27H2,(H,28,33)(H,34,35);1H4.

What are the key properties of 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane?

7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane has a molecular weight of 1017.38 g/mol, XLogP of 8.74, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-amino-6-chloro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;7-[(3-amino-6-fluoro-3H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid;methane is sourced from PubChem (CID 158226672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).