4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C46H55BrF6N12O8S2 — CID 159258598

About 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159258598) has the molecular formula C46H55BrF6N12O8S2 and a molecular weight of 1162.05 g/mol. Its IUPAC name is 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159258598
• Molecular Formula: C46H55BrF6N12O8S2
• Molecular Weight: 1162.05 g/mol
• Exact Mass: 1160.28
• IUPAC Name: 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Brc1ccnc2[nH]ccc12.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26N6O2S.C14H22N4O2S.C7H5BrN2.2C2HF3O2/c1-14-11-18-17(12-27(14)19-4-8-23-21-16(19)3-7-22-21)20(25-13-24-18)15-5-9-26(10-6-15)30(2,28)29;1-10-7-13-12(8-15-10)14(17-9-16-13)11-3-5-18(6-4-11)21(2,19)20;8-6-2-4-10-7-5(6)1-3-9-7;2*3-2(4,5)1(6)7/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23);9-11,15H,3-8H2,1-2H3;1-4H,(H,9,10);2*(H,6,7)/t14-;10-;;;/m11.../s1
• InChIKey: JPTVEUHVNWVULU-CQGBAILWSA-N
• XLogP: 6.68
• TPSA: 273.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.05
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 159258598) is 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is Brc1ccnc2[nH]ccc12.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JPTVEUHVNWVULU-CQGBAILWSA-N. The full InChI is InChI=1S/C21H26N6O2S.C14H22N4O2S.C7H5BrN2.2C2HF3O2/c1-14-11-18-17(12-27(14)19-4-8-23-21-16(19)3-7-22-21)20(25-13-24-18)15-5-9-26(10-6-15)30(2,28)29;1-10-7-13-12(8-15-10)14(17-9-16-13)11-3-5-18(6-4-11)21(2,19)20;8-6-2-4-10-7-5(6)1-3-9-7;2*3-2(4,5)1(6)7/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23);9-11,15H,3-8H2,1-2H3;1-4H,(H,9,10);2*(H,6,7)/t14-;10-;;;/m11.../s1.

What are the key properties of 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1162.05 g/mol, XLogP of 6.68, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1H-pyrrolo[2,3-b]pyridine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159258598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).