1-[5-[4-[(3S)-4-ethyl-1-methylpyrrolidin-3-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

C36H43F2N9O3 — CID 177170284

About 1-[5-[4-[(3S)-4-ethyl-1-methylpyrrolidin-3-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-[(3S)-4-ethyl-1-methylpyrrolidin-3-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 177170284) has the molecular formula C36H43F2N9O3 and a molecular weight of 687.80 g/mol. Its IUPAC name is 1-[5-[4-[(3S)-4-ethyl-1-methylpyrrolidin-3-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-[(3S)-4-ethyl-1-methylpyrrolidin-3-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: 177170284
• Molecular Formula: C36H43F2N9O3
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.35
• IUPAC Name: 1-[5-[4-[(3S)-4-ethyl-1-methylpyrrolidin-3-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: CCC1CN(C)C[C@@H]1c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncc(F)cc4OC)CC3)cc12
• InChI: InChI=1S/C36H43F2N9O3/c1-4-23-20-43(2)22-29(23)27-17-26(24-6-5-9-46(21-24)32(48)7-10-47-11-8-40-42-47)33(38)34-28(27)18-30(41-34)36(49)45-14-12-44(13-15-45)35-31(50-3)16-25(37)19-39-35/h6,8,11,16-19,23,29,41H,4-5,7,9-10,12-15,20-22H2,1-3H3/t23?,29-/m0/s1
• InChIKey: LZMUCWHZXNFTBR-IZCXSWDTSA-N
• XLogP: 4.16
• TPSA: 115.72 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	687.80
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(3S)-4-ethyl-1-methylpyrrolidin-3-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-[(3S)-4-ethyl-1-methylpyrrolidin-3-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 177170284) is 1-[5-[4-[(3S)-4-ethyl-1-methylpyrrolidin-3-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-[(3S)-4-ethyl-1-methylpyrrolidin-3-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-[(3S)-4-ethyl-1-methylpyrrolidin-3-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 CCC1CN(C)C[C@@H]1c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncc(F)cc4OC)CC3)cc12.

What is the InChIKey of 1-[5-[4-[(3S)-4-ethyl-1-methylpyrrolidin-3-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 LZMUCWHZXNFTBR-IZCXSWDTSA-N. The full InChI is InChI=1S/C36H43F2N9O3/c1-4-23-20-43(2)22-29(23)27-17-26(24-6-5-9-46(21-24)32(48)7-10-47-11-8-40-42-47)33(38)34-28(27)18-30(41-34)36(49)45-14-12-44(13-15-45)35-31(50-3)16-25(37)19-39-35/h6,8,11,16-19,23,29,41H,4-5,7,9-10,12-15,20-22H2,1-3H3/t23?,29-/m0/s1.

What are the key properties of 1-[5-[4-[(3S)-4-ethyl-1-methylpyrrolidin-3-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-[(3S)-4-ethyl-1-methylpyrrolidin-3-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 687.80 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(3S)-4-ethyl-1-methylpyrrolidin-3-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 177170284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).