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

C₃₆H₄₀F₂N₈O₄ — CID 177171158

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

1-[5-[4-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171158) has the molecular formula C₃₆H₄₀F₂N₈O₄ and a molecular weight of 686.76 g/mol. Its IUPAC name is 1-[5-[4-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[4-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 177171158
• Molecular Formula: C₃₆H₄₀F₂N₈O₄
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.31
• IUPAC Name: 1-[5-[4-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(C4=C[C@H](C)O[C@H](C)C4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
• InChI: InChI=1S/C36H40F2N8O4/c1-22-15-25(16-23(2)50-22)27-18-28(24-5-4-8-45(21-24)32(47)6-9-46-10-7-40-42-46)33(38)34-29(27)19-30(41-34)36(48)44-13-11-43(12-14-44)35-31(49-3)17-26(37)20-39-35/h5,7,10,15,17-20,22-23,41H,4,6,8-9,11-14,16,21H2,1-3H3/t22-,23+/m0/s1
• InChIKey: IXIHQWFFWAMTSS-XZOQPEGZSA-N
• XLogP: 4.69
• TPSA: 121.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[4-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171158) is 1-[5-[4-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-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-[4-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[5-[4-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(C4=C[C@H](C)O[C@H](C)C4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.

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

The InChIKey is IXIHQWFFWAMTSS-XZOQPEGZSA-N. The full InChI is InChI=1S/C36H40F2N8O4/c1-22-15-25(16-23(2)50-22)27-18-28(24-5-4-8-45(21-24)32(47)6-9-46-10-7-40-42-46)33(38)34-29(27)19-30(41-34)36(48)44-13-11-43(12-14-44)35-31(49-3)17-26(37)20-39-35/h5,7,10,15,17-20,22-23,41H,4,6,8-9,11-14,16,21H2,1-3H3/t22-,23+/m0/s1.

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

1-[5-[4-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 686.76 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177171158 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.