N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine

C64H70BClN14O8S2 — CID 159111448

About N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine

N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 159111448) has the molecular formula C64H70BClN14O8S2 and a molecular weight of 1273.75 g/mol. Its IUPAC name is N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

• Compound Name: N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine
• PubChem CID: 159111448
• Molecular Formula: C64H70BClN14O8S2
• Molecular Weight: 1273.75 g/mol
• Exact Mass: 1272.47
• IUPAC Name: N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine
• SMILES: COc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C.COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC(C)(C)C.Clc1nc(N2Cc3cccnc3C2)c2c(-c3ccccc3)ccn2n1
• InChI: InChI=1S/C29H29N7O3S.C19H14ClN5.C16H27BN2O5S/c1-29(2,3)34-40(37,38)24-15-21(16-31-28(24)39-4)26-32-27(35-17-20-11-8-13-30-23(20)18-35)25-22(12-14-36(25)33-26)19-9-6-5-7-10-19;20-19-22-18(24-11-14-7-4-9-21-16(14)12-24)17-15(8-10-25(17)23-19)13-5-2-1-3-6-13;1-14(2,3)19-25(20,21)12-9-11(10-18-13(12)22-8)17-23-15(4,5)16(6,7)24-17/h5-16,34H,17-18H2,1-4H3;1-10H,11-12H2;9-10,19H,1-8H3
• InChIKey: KENWDUATPJXSQK-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 247.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.75
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine?

The IUPAC name of N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine (CID 159111448) is N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine.

What is the SMILES notation for N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine?

The canonical SMILES for N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine is COc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C.COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC(C)(C)C.Clc1nc(N2Cc3cccnc3C2)c2c(-c3ccccc3)ccn2n1.

What is the InChIKey of N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine?

The InChIKey is KENWDUATPJXSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3S.C19H14ClN5.C16H27BN2O5S/c1-29(2,3)34-40(37,38)24-15-21(16-31-28(24)39-4)26-32-27(35-17-20-11-8-13-30-23(20)18-35)25-22(12-14-36(25)33-26)19-9-6-5-7-10-19;20-19-22-18(24-11-14-7-4-9-21-16(14)12-24)17-15(8-10-25(17)23-19)13-5-2-1-3-6-13;1-14(2,3)19-25(20,21)12-9-11(10-18-13(12)22-8)17-23-15(4,5)16(6,7)24-17/h5-16,34H,17-18H2,1-4H3;1-10H,11-12H2;9-10,19H,1-8H3.

What are the key properties of N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine?

N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 1273.75 g/mol, XLogP of 9.89, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide;N-tert-butyl-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 159111448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).