5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one

C29H36F2N6O3 — CID 59722603

About 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one

5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one (PubChem CID 59722603) has the molecular formula C29H36F2N6O3 and a molecular weight of 554.64 g/mol. Its IUPAC name is 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one
• PubChem CID: 59722603
• Molecular Formula: C29H36F2N6O3
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.28
• IUPAC Name: 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one
• SMILES: COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2CC(=O)N1CCC(c2cc(C)n[nH]c2=O)CC1
• InChI: InChI=1S/C29H36F2N6O3/c1-17-14-22(27(39)34-32-17)18-10-12-36(13-11-18)24(38)15-19-8-9-20(21-6-5-7-23(30)25(21)31)16-37-26(19)33-35-28(37)29(2,3)40-4/h5-7,14,18-20H,8-13,15-16H2,1-4H3,(H,34,39)/t19-,20+/m0/s1
• InChIKey: PIPOVAUFRGOWSG-VQTJNVASSA-N
• XLogP: 4.29
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one?

The IUPAC name of 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one (CID 59722603) is 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one.

What is the SMILES notation for 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one?

The canonical SMILES for 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one is COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2CC(=O)N1CCC(c2cc(C)n[nH]c2=O)CC1.

What is the InChIKey of 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one?

The InChIKey is PIPOVAUFRGOWSG-VQTJNVASSA-N. The full InChI is InChI=1S/C29H36F2N6O3/c1-17-14-22(27(39)34-32-17)18-10-12-36(13-11-18)24(38)15-19-8-9-20(21-6-5-7-23(30)25(21)31)16-37-26(19)33-35-28(37)29(2,3)40-4/h5-7,14,18-20H,8-13,15-16H2,1-4H3,(H,34,39)/t19-,20+/m0/s1.

What are the key properties of 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one?

5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one has a molecular weight of 554.64 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 59722603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).