1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C37H39FN8O4 — CID 177171051

About 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171051) has the molecular formula C37H39FN8O4 and a molecular weight of 678.77 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 177171051
• Molecular Formula: C37H39FN8O4
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.31
• IUPAC Name: 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4nc(C)ccc4OC)CC3)cc12
• InChI: InChI=1S/C37H39FN8O4/c1-24-10-11-32(50-3)36(40-24)43-17-19-44(20-18-43)37(48)30-22-29-28(26-8-4-5-9-31(26)49-2)21-27(34(38)35(29)41-30)25-7-6-14-45(23-25)33(47)12-15-46-16-13-39-42-46/h4-5,7-11,13,16,21-22,41H,6,12,14-15,17-20,23H2,1-3H3
• InChIKey: KKUSHSMEEIPUIG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 121.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The IUPAC name of 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171051) is 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4nc(C)ccc4OC)CC3)cc12.

What is the InChIKey of 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The InChIKey is KKUSHSMEEIPUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN8O4/c1-24-10-11-32(50-3)36(40-24)43-17-19-44(20-18-43)37(48)30-22-29-28(26-8-4-5-9-31(26)49-2)21-27(34(38)35(29)41-30)25-7-6-14-45(23-25)33(47)12-15-46-16-13-39-42-46/h4-5,7-11,13,16,21-22,41H,6,12,14-15,17-20,23H2,1-3H3.

What are the key properties of 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 678.77 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).