[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate

C21H15F2N5O8 — CID 155046122

IUPAC[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate
SMILESCOc1cc(OC)c(F)c(C(=O)c2cc3cc(OC(=O)Nc4nn(C)cc4[N+](=O)[O-])ncc3o2)c1F
InChIInChI=1S/C21H15F2N5O8/c1-27-8-10(28(31)32)20(26-27)25-21(30)36-15-5-9-4-13(35-14(9)7-24-15)19(29)16-17(22)11(33-2)6-12(34-3)18(16)23/h4-8H,1-3H3,(H,25,26,30)
InChIKeyZSLMDPALMWGYNC-UHFFFAOYSA-N
MW503.37 g/mol
LogP3.61
Rot. Bonds7

About [2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate

[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate (PubChem CID 155046122) has the molecular formula C21H15F2N5O8 and a molecular weight of 503.37 g/mol. Its IUPAC name is [2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate.

Molecular Properties

Compound Name[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate
PubChem CID155046122
Molecular FormulaC21H15F2N5O8
Molecular Weight503.37 g/mol
Exact Mass503.09
IUPAC Name[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate
SMILESCOc1cc(OC)c(F)c(C(=O)c2cc3cc(OC(=O)Nc4nn(C)cc4[N+](=O)[O-])ncc3o2)c1F
InChIInChI=1S/C21H15F2N5O8/c1-27-8-10(28(31)32)20(26-27)25-21(30)36-15-5-9-4-13(35-14(9)7-24-15)19(29)16-17(22)11(33-2)6-12(34-3)18(16)23/h4-8H,1-3H3,(H,25,26,30)
InChIKeyZSLMDPALMWGYNC-UHFFFAOYSA-N
XLogP3.61
TPSA160.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate?
The IUPAC name of [2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate (CID 155046122) is [2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate.
What is the SMILES notation for [2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate?
The canonical SMILES for [2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate is COc1cc(OC)c(F)c(C(=O)c2cc3cc(OC(=O)Nc4nn(C)cc4[N+](=O)[O-])ncc3o2)c1F.
What is the InChIKey of [2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate?
The InChIKey is ZSLMDPALMWGYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O8/c1-27-8-10(28(31)32)20(26-27)25-21(30)36-15-5-9-4-13(35-14(9)7-24-15)19(29)16-17(22)11(33-2)6-12(34-3)18(16)23/h4-8H,1-3H3,(H,25,26,30).
What are the key properties of [2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate?
[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate has a molecular weight of 503.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl] N-(1-methyl-4-nitropyrazol-3-yl)carbamate is sourced from PubChem (CID 155046122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).