7-[(3-amino-6-chloro-2H-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

C24H18ClFN6O4 — CID 25109211

About 7-[(3-amino-6-chloro-2H-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-chloro-2H-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 (PubChem CID 25109211) has the molecular formula C24H18ClFN6O4 and a molecular weight of 508.90 g/mol. Its IUPAC name is 7-[(3-amino-6-chloro-2H-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.

Molecular Properties

• Compound Name: 7-[(3-amino-6-chloro-2H-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
• PubChem CID: 25109211
• Molecular Formula: C24H18ClFN6O4
• Molecular Weight: 508.90 g/mol
• Exact Mass: 508.11
• IUPAC Name: 7-[(3-amino-6-chloro-2H-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
• SMILES: Nc1[nH]nc2nc(Cl)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5c(c(F)cc43)CCCO5)cc12
• InChI: InChI=1S/C24H18ClFN6O4/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/h1,3,5,7-8H,2,4,6,9H2,(H,28,33)(H,34,35)(H3,27,29,30,31)
• InChIKey: FZIUNDXPIYDVGP-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 151.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.90
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-2H-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?

The IUPAC name of 7-[(3-amino-6-chloro-2H-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 (CID 25109211) is 7-[(3-amino-6-chloro-2H-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.

What is the SMILES notation for 7-[(3-amino-6-chloro-2H-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?

The canonical SMILES for 7-[(3-amino-6-chloro-2H-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 is Nc1[nH]nc2nc(Cl)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5c(c(F)cc43)CCCO5)cc12.

What is the InChIKey of 7-[(3-amino-6-chloro-2H-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?

The InChIKey is FZIUNDXPIYDVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O4/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/h1,3,5,7-8H,2,4,6,9H2,(H,28,33)(H,34,35)(H3,27,29,30,31).

What are the key properties of 7-[(3-amino-6-chloro-2H-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-chloro-2H-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 has a molecular weight of 508.90 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-amino-6-chloro-2H-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 is sourced from PubChem (CID 25109211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).