[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate

C38H36F3N11O3 — CID 171811641

About [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate (PubChem CID 171811641) has the molecular formula C38H36F3N11O3 and a molecular weight of 751.77 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate
• PubChem CID: 171811641
• Molecular Formula: C38H36F3N11O3
• Molecular Weight: 751.77 g/mol
• Exact Mass: 751.30
• IUPAC Name: [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate
• SMILES: Cn1cc(-c2ccnc3c2C(=O)N(CC2CCN(CC(=O)OC(Cn4cncn4)(Cn4cncn4)c4ccc(F)cc4F)CC2)C3)c(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C38H36F3N11O3/c1-48-16-30(36(47-48)26-2-4-27(39)5-3-26)29-8-11-44-33-17-50(37(54)35(29)33)15-25-9-12-49(13-10-25)18-34(53)55-38(19-51-23-42-21-45-51,20-52-24-43-22-46-52)31-7-6-28(40)14-32(31)41/h2-8,11,14,16,21-25H,9-10,12-13,15,17-20H2,1H3
• InChIKey: MSUQXFYMRZFRTQ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 141.98 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.77
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate?

The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate (CID 171811641) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate.

What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate?

The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate is Cn1cc(-c2ccnc3c2C(=O)N(CC2CCN(CC(=O)OC(Cn4cncn4)(Cn4cncn4)c4ccc(F)cc4F)CC2)C3)c(-c2ccc(F)cc2)n1.

What is the InChIKey of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate?

The InChIKey is MSUQXFYMRZFRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3N11O3/c1-48-16-30(36(47-48)26-2-4-27(39)5-3-26)29-8-11-44-33-17-50(37(54)35(29)33)15-25-9-12-49(13-10-25)18-34(53)55-38(19-51-23-42-21-45-51,20-52-24-43-22-46-52)31-7-6-28(40)14-32(31)41/h2-8,11,14,16,21-25H,9-10,12-13,15,17-20H2,1H3.

What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate?

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate has a molecular weight of 751.77 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 171811641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).