[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]-5,7-dioxopyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate

C38H34F3N11O4 — CID 171811667

IUPAC[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]-5,7-dioxopyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate
SMILESCn1cc(-c2ccnc3c2C(=O)N(CC2CCN(CC(=O)OC(Cn4cncn4)(Cn4cncn4)c4ccc(F)cc4F)CC2)C3=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C38H34F3N11O4/c1-48-16-29(34(47-48)25-2-4-26(39)5-3-25)28-8-11-44-35-33(28)36(54)52(37(35)55)15-24-9-12-49(13-10-24)17-32(53)56-38(18-50-22-42-20-45-50,19-51-23-43-21-46-51)30-7-6-27(40)14-31(30)41/h2-8,11,14,16,20-24H,9-10,12-13,15,17-19H2,1H3
InChIKeyNUDNCXFQLJMTMF-UHFFFAOYSA-N
MW765.76 g/mol
LogP3.90
Rot. Bonds12

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]-5,7-dioxopyrrolo[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]-5,7-dioxopyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate (PubChem CID 171811667) has the molecular formula C38H34F3N11O4 and a molecular weight of 765.76 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]-5,7-dioxopyrrolo[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]-5,7-dioxopyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate
PubChem CID171811667
Molecular FormulaC38H34F3N11O4
Molecular Weight765.76 g/mol
Exact Mass765.27
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]-5,7-dioxopyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate
SMILESCn1cc(-c2ccnc3c2C(=O)N(CC2CCN(CC(=O)OC(Cn4cncn4)(Cn4cncn4)c4ccc(F)cc4F)CC2)C3=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C38H34F3N11O4/c1-48-16-29(34(47-48)25-2-4-26(39)5-3-25)28-8-11-44-35-33(28)36(54)52(37(35)55)15-24-9-12-49(13-10-24)17-32(53)56-38(18-50-22-42-20-45-50,19-51-23-43-21-46-51)30-7-6-27(40)14-31(30)41/h2-8,11,14,16,20-24H,9-10,12-13,15,17-19H2,1H3
InChIKeyNUDNCXFQLJMTMF-UHFFFAOYSA-N
XLogP3.90
TPSA159.05 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.76
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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]-5,7-dioxopyrrolo[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]-5,7-dioxopyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate (CID 171811667) 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]-5,7-dioxopyrrolo[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]-5,7-dioxopyrrolo[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]-5,7-dioxopyrrolo[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=O)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]-5,7-dioxopyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate?
The InChIKey is NUDNCXFQLJMTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F3N11O4/c1-48-16-29(34(47-48)25-2-4-26(39)5-3-25)28-8-11-44-35-33(28)36(54)52(37(35)55)15-24-9-12-49(13-10-24)17-32(53)56-38(18-50-22-42-20-45-50,19-51-23-43-21-46-51)30-7-6-27(40)14-31(30)41/h2-8,11,14,16,20-24H,9-10,12-13,15,17-19H2,1H3.
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]-5,7-dioxopyrrolo[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]-5,7-dioxopyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate has a molecular weight of 765.76 g/mol, XLogP of 3.90, 12 rotatable bonds, 0 hydrogen bond donors, and 14 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]-5,7-dioxopyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 171811667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).