2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

C42H37F2N9O6 — CID 162081237

IUPAC2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCN1CCN(C(=O)C(=O)c2cn(Cc3ccc(F)cc3)c3ncccc23)CC1.Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)C(=O)c1cn(Cc2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C21H16FN5O4.C21H21FN4O2/c1-11-16(19(29)26-21(31)24-11)25-20(30)17(28)15-10-27(18-14(15)3-2-8-23-18)9-12-4-6-13(22)7-5-12;1-24-9-11-25(12-10-24)21(28)19(27)18-14-26(20-17(18)3-2-8-23-20)13-15-4-6-16(22)7-5-15/h2-8,10H,9H2,1H3,(H,25,30)(H2,24,26,29,31);2-8,14H,9-13H2,1H3
InChIKeyZCJIEVOEDSSJSQ-UHFFFAOYSA-N
MW801.81 g/mol
LogP3.91
Rot. Bonds9

About 2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 162081237) has the molecular formula C42H37F2N9O6 and a molecular weight of 801.81 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
PubChem CID162081237
Molecular FormulaC42H37F2N9O6
Molecular Weight801.81 g/mol
Exact Mass801.28
IUPAC Name2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCN1CCN(C(=O)C(=O)c2cn(Cc3ccc(F)cc3)c3ncccc23)CC1.Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)C(=O)c1cn(Cc2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C21H16FN5O4.C21H21FN4O2/c1-11-16(19(29)26-21(31)24-11)25-20(30)17(28)15-10-27(18-14(15)3-2-8-23-18)9-12-4-6-13(22)7-5-12;1-24-9-11-25(12-10-24)21(28)19(27)18-14-26(20-17(18)3-2-8-23-20)13-15-4-6-16(22)7-5-15/h2-8,10H,9H2,1H3,(H,25,30)(H2,24,26,29,31);2-8,14H,9-13H2,1H3
InChIKeyZCJIEVOEDSSJSQ-UHFFFAOYSA-N
XLogP3.91
TPSA188.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.81
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (CID 162081237) is 2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is CN1CCN(C(=O)C(=O)c2cn(Cc3ccc(F)cc3)c3ncccc23)CC1.Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)C(=O)c1cn(Cc2ccc(F)cc2)c2ncccc12.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is ZCJIEVOEDSSJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4.C21H21FN4O2/c1-11-16(19(29)26-21(31)24-11)25-20(30)17(28)15-10-27(18-14(15)3-2-8-23-18)9-12-4-6-13(22)7-5-12;1-24-9-11-25(12-10-24)21(28)19(27)18-14-26(20-17(18)3-2-8-23-20)13-15-4-6-16(22)7-5-15/h2-8,10H,9H2,1H3,(H,25,30)(H2,24,26,29,31);2-8,14H,9-13H2,1H3.
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 801.81 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 162081237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).