(4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione

C20H15F6N7O3 — CID 172547901

About (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione

(4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione (PubChem CID 172547901) has the molecular formula C20H15F6N7O3 and a molecular weight of 515.37 g/mol. Its IUPAC name is (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione.

Molecular Properties

• Compound Name: (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
• PubChem CID: 172547901
• Molecular Formula: C20H15F6N7O3
• Molecular Weight: 515.37 g/mol
• Exact Mass: 515.11
• IUPAC Name: (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
• SMILES: CO[C@]12C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncc(F)cc45)nc(c31)NC(=O)[C@@H]2C
• InChI: InChI=1S/C20H15F6N7O3/c1-7-16(34)30-12-10-13(31-17(35)19(7,10)36-2)29-14(28-12)11-9-5-8(21)6-27-15(9)33(32-11)4-3-18(22,23)20(24,25)26/h5-7H,3-4H2,1-2H3,(H2,28,29,30,31,34,35)/t7-,19-/m0/s1
• InChIKey: YJQKPYZVOAHKNR-IIYDVTGLSA-N
• XLogP: 3.00
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.37
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione?

The IUPAC name of (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione (CID 172547901) is (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione.

What is the SMILES notation for (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione?

The canonical SMILES for (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione is CO[C@]12C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncc(F)cc45)nc(c31)NC(=O)[C@@H]2C.

What is the InChIKey of (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione?

The InChIKey is YJQKPYZVOAHKNR-IIYDVTGLSA-N. The full InChI is InChI=1S/C20H15F6N7O3/c1-7-16(34)30-12-10-13(31-17(35)19(7,10)36-2)29-14(28-12)11-9-5-8(21)6-27-15(9)33(32-11)4-3-18(22,23)20(24,25)26/h5-7H,3-4H2,1-2H3,(H2,28,29,30,31,34,35)/t7-,19-/m0/s1.

What are the key properties of (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione?

(4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione has a molecular weight of 515.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione is sourced from PubChem (CID 172547901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).