5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide

C20H20BrN5O3 — CID 18379713

IUPAC5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cncc(Br)c1)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C20H20BrN5O3/c1-20(2,3)19(26-18(29)11-7-12(21)9-23-8-11)25-15-14(16(27)17(15)28)24-13-5-4-6-22-10-13/h4-10,19,24-25H,1-3H3,(H,26,29)
InChIKeyZCUHKKTWBUIOKW-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.79
Rot. Bonds6

About 5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide

5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide (PubChem CID 18379713) has the molecular formula C20H20BrN5O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is 5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide
PubChem CID18379713
Molecular FormulaC20H20BrN5O3
Molecular Weight458.32 g/mol
Exact Mass457.07
IUPAC Name5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cncc(Br)c1)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C20H20BrN5O3/c1-20(2,3)19(26-18(29)11-7-12(21)9-23-8-11)25-15-14(16(27)17(15)28)24-13-5-4-6-22-10-13/h4-10,19,24-25H,1-3H3,(H,26,29)
InChIKeyZCUHKKTWBUIOKW-UHFFFAOYSA-N
XLogP2.79
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide
CID 10200524
3-(3,3-dimethylbutan-2-ylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10564182
4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide
CID 10156889
3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide
CID 10134650
5-bromo-N-[(1R)-1-pyridin-3-ylethyl]pyridine-3-carboxamide
CID 51546891
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353006
N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide
CID 10296089
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid
CID 28979301
5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide
CID 106355742
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 28979295
5-bromo-N-(3-hydroxybutan-2-yl)pyridine-3-carboxamide
CID 131048375
5-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]pyridine-3-carboxamide
CID 9220092

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide (CID 18379713) is 5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide is CC(C)(C)C(NC(=O)c1cncc(Br)c1)Nc1c(Nc2cccnc2)c(=O)c1=O.
What is the InChIKey of 5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide?
The InChIKey is ZCUHKKTWBUIOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3/c1-20(2,3)19(26-18(29)11-7-12(21)9-23-8-11)25-15-14(16(27)17(15)28)24-13-5-4-6-22-10-13/h4-10,19,24-25H,1-3H3,(H,26,29).
What are the key properties of 5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide?
5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide has a molecular weight of 458.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide is sourced from PubChem (CID 18379713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).