[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone

C46H44F6N14O2 — CID 155132028

About [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 155132028) has the molecular formula C46H44F6N14O2 and a molecular weight of 938.94 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
• PubChem CID: 155132028
• Molecular Formula: C46H44F6N14O2
• Molecular Weight: 938.94 g/mol
• Exact Mass: 938.37
• IUPAC Name: [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
• SMILES: Cn1c(-c2cc3cccnc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC4CC(c5ccc6cc(-c7nc8cc(C(=O)N9CCC[C@@H](N)C9)cnc8n7C)n(CC(F)(F)F)c6n5)NC4C3)cnc21
• InChI: InChI=1S/C46H44F6N14O2/c1-61-39-33(59-41(61)35-16-25-5-3-10-54-37(25)65(35)22-45(47,48)49)15-28(19-56-39)44(68)64-12-9-24-13-31(57-34(24)21-64)30-8-7-26-17-36(66(38(26)58-30)23-46(50,51)52)42-60-32-14-27(18-55-40(32)62(42)2)43(67)63-11-4-6-29(53)20-63/h3,5,7-8,10,14-19,24,29,31,34,57H,4,6,9,11-13,20-23,53H2,1-2H3/t24?,29-,31?,34?/m1/s1
• InChIKey: JNGQRJFCYSGGPV-ZYSVFLDCSA-N
• XLogP: 6.54
• TPSA: 175.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.94
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?

The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone (CID 155132028) is [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone.

What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?

The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone is Cn1c(-c2cc3cccnc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC4CC(c5ccc6cc(-c7nc8cc(C(=O)N9CCC[C@@H](N)C9)cnc8n7C)n(CC(F)(F)F)c6n5)NC4C3)cnc21.

What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?

The InChIKey is JNGQRJFCYSGGPV-ZYSVFLDCSA-N. The full InChI is InChI=1S/C46H44F6N14O2/c1-61-39-33(59-41(61)35-16-25-5-3-10-54-37(25)65(35)22-45(47,48)49)15-28(19-56-39)44(68)64-12-9-24-13-31(57-34(24)21-64)30-8-7-26-17-36(66(38(26)58-30)23-46(50,51)52)42-60-32-14-27(18-55-40(32)62(42)2)43(67)63-11-4-6-29(53)20-63/h3,5,7-8,10,14-19,24,29,31,34,57H,4,6,9,11-13,20-23,53H2,1-2H3/t24?,29-,31?,34?/m1/s1.

What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?

[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 938.94 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 155132028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).