2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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

C63H50Cl3N17O3S — CID 161363692

About 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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

2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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 (PubChem CID 161363692) has the molecular formula C63H50Cl3N17O3S and a molecular weight of 1231.63 g/mol. Its IUPAC name is 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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.

Molecular Properties

• Compound Name: 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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
• PubChem CID: 161363692
• Molecular Formula: C63H50Cl3N17O3S
• Molecular Weight: 1231.63 g/mol
• Exact Mass: 1229.31
• IUPAC Name: 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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
• SMILES: COc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.Clc1nc(Cl)c2c(-c3ccccc3)ccn2n1.Clc1nc(N2Cc3cccnc3C2)c2c(-c3ccccc3)ccn2n1.c1cnc2c(c1)CNC2
• InChI: InChI=1S/C25H21N7O3S.C19H14ClN5.C12H7Cl2N3.C7H8N2/c1-35-25-21(36(26,33)34)12-18(13-28-25)23-29-24(31-14-17-8-5-10-27-20(17)15-31)22-19(9-11-32(22)30-23)16-6-3-2-4-7-16;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;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)16-12(14)15-11;1-2-6-4-8-5-7(6)9-3-1/h2-13H,14-15H2,1H3,(H2,26,33,34);1-10H,11-12H2;1-7H;1-3,8H,4-5H2
• InChIKey: VPNLAQUPWWXVFI-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 230.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.63
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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?

The IUPAC name of 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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 (CID 161363692) is 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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.

What is the SMILES notation for 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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?

The canonical SMILES for 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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 is COc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.Clc1nc(Cl)c2c(-c3ccccc3)ccn2n1.Clc1nc(N2Cc3cccnc3C2)c2c(-c3ccccc3)ccn2n1.c1cnc2c(c1)CNC2.

What is the InChIKey of 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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?

The InChIKey is VPNLAQUPWWXVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O3S.C19H14ClN5.C12H7Cl2N3.C7H8N2/c1-35-25-21(36(26,33)34)12-18(13-28-25)23-29-24(31-14-17-8-5-10-27-20(17)15-31)22-19(9-11-32(22)30-23)16-6-3-2-4-7-16;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;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)16-12(14)15-11;1-2-6-4-8-5-7(6)9-3-1/h2-13H,14-15H2,1H3,(H2,26,33,34);1-10H,11-12H2;1-7H;1-3,8H,4-5H2.

What are the key properties of 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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?

2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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 has a molecular weight of 1231.63 g/mol, XLogP of 11.38, 8 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;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 is sourced from PubChem (CID 161363692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).