5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one

C86H112F3N13O8S — CID 158899937

About 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one

5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one (PubChem CID 158899937) has the molecular formula C86H112F3N13O8S and a molecular weight of 1544.99 g/mol. Its IUPAC name is 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one
• PubChem CID: 158899937
• Molecular Formula: C86H112F3N13O8S
• Molecular Weight: 1544.99 g/mol
• Exact Mass: 1543.84
• IUPAC Name: 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one
• SMILES: CCC1=C(c2nc3c(C)cn([C@@H](C)COC)c3cc2C)C=CC(C2CC2)N1.CCC1=C(c2nc3c(C)cn([C@@H](C)COC)c3cc2C)C=CC(OS(=O)(=O)C(F)(F)F)N1.CCc1[nH]c(=O)ccc1-c1nc2c(C)cn([C@@H](C)COC)c2cc1C.CCc1nc(N(C)C)ccc1-c1nc2c(C)cn([C@@H](C)COC)c2cc1C
• InChI: InChI=1S/C23H31N3O.C22H30N4O.C21H26F3N3O4S.C20H25N3O2/c1-6-19-18(9-10-20(24-19)17-7-8-17)22-14(2)11-21-23(25-22)15(3)12-26(21)16(4)13-27-5;1-8-18-17(9-10-20(23-18)25(5)6)21-14(2)11-19-22(24-21)15(3)12-26(19)16(4)13-27-7;1-6-16-15(7-8-18(25-16)31-32(28,29)21(22,23)24)19-12(2)9-17-20(26-19)13(3)10-27(17)14(4)11-30-5;1-6-16-15(7-8-18(24)21-16)19-12(2)9-17-20(22-19)13(3)10-23(17)14(4)11-25-5/h9-12,16-17,20,24H,6-8,13H2,1-5H3;9-12,16H,8,13H2,1-7H3;7-10,14,18,25H,6,11H2,1-5H3;7-10,14H,6,11H2,1-5H3,(H,21,24)/t16-,20?;16-;14-,18?;14-/m0000/s1
• InChIKey: JFHOMIROAIYXOR-LXPAYNRLSA-N
• XLogP: 17.58
• TPSA: 224.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.99
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one?

The IUPAC name of 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one (CID 158899937) is 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one.

What is the SMILES notation for 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one?

The canonical SMILES for 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one is CCC1=C(c2nc3c(C)cn([C@@H](C)COC)c3cc2C)C=CC(C2CC2)N1.CCC1=C(c2nc3c(C)cn([C@@H](C)COC)c3cc2C)C=CC(OS(=O)(=O)C(F)(F)F)N1.CCc1[nH]c(=O)ccc1-c1nc2c(C)cn([C@@H](C)COC)c2cc1C.CCc1nc(N(C)C)ccc1-c1nc2c(C)cn([C@@H](C)COC)c2cc1C.

What is the InChIKey of 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one?

The InChIKey is JFHOMIROAIYXOR-LXPAYNRLSA-N. The full InChI is InChI=1S/C23H31N3O.C22H30N4O.C21H26F3N3O4S.C20H25N3O2/c1-6-19-18(9-10-20(24-19)17-7-8-17)22-14(2)11-21-23(25-22)15(3)12-26(21)16(4)13-27-5;1-8-18-17(9-10-20(23-18)25(5)6)21-14(2)11-19-22(24-21)15(3)12-26(19)16(4)13-27-7;1-6-16-15(7-8-18(25-16)31-32(28,29)21(22,23)24)19-12(2)9-17-20(26-19)13(3)10-27(17)14(4)11-30-5;1-6-16-15(7-8-18(24)21-16)19-12(2)9-17-20(22-19)13(3)10-23(17)14(4)11-25-5/h9-12,16-17,20,24H,6-8,13H2,1-5H3;9-12,16H,8,13H2,1-7H3;7-10,14,18,25H,6,11H2,1-5H3;7-10,14H,6,11H2,1-5H3,(H,21,24)/t16-,20?;16-;14-,18?;14-/m0000/s1.

What are the key properties of 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one?

5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one has a molecular weight of 1544.99 g/mol, XLogP of 17.58, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclopropyl-6-ethyl-1,2-dihydropyridin-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridine;[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1,2-dihydropyridin-2-yl] trifluoromethanesulfonate;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-1H-pyridin-2-one is sourced from PubChem (CID 158899937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).