[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

C20H21BrN6O4 — CID 67045463

IUPAC[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESCOc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCCC(NC(=O)O)C4)c23)n1
InChIInChI=1S/C20H21BrN6O4/c1-31-15-6-2-5-13(25-15)19(28)26-14-9-23-18-16(14)17(12(21)8-22-18)27-7-3-4-11(10-27)24-20(29)30/h2,5-6,8-9,11,24H,3-4,7,10H2,1H3,(H,22,23)(H,26,28)(H,29,30)
InChIKeyBMTUWMFTGDFQHF-UHFFFAOYSA-N
MW489.33 g/mol
LogP3.22
Rot. Bonds5

About [1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 67045463) has the molecular formula C20H21BrN6O4 and a molecular weight of 489.33 g/mol. Its IUPAC name is [1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID67045463
Molecular FormulaC20H21BrN6O4
Molecular Weight489.33 g/mol
Exact Mass488.08
IUPAC Name[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESCOc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCCC(NC(=O)O)C4)c23)n1
InChIInChI=1S/C20H21BrN6O4/c1-31-15-6-2-5-13(25-15)19(28)26-14-9-23-18-16(14)17(12(21)8-22-18)27-7-3-4-11(10-27)24-20(29)30/h2,5-6,8-9,11,24H,3-4,7,10H2,1H3,(H,22,23)(H,26,28)(H,29,30)
InChIKeyBMTUWMFTGDFQHF-UHFFFAOYSA-N
XLogP3.22
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid 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 [1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (CID 67045463) is [1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is COc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCCC(NC(=O)O)C4)c23)n1.
What is the InChIKey of [1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is BMTUWMFTGDFQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O4/c1-31-15-6-2-5-13(25-15)19(28)26-14-9-23-18-16(14)17(12(21)8-22-18)27-7-3-4-11(10-27)24-20(29)30/h2,5-6,8-9,11,24H,3-4,7,10H2,1H3,(H,22,23)(H,26,28)(H,29,30).
What are the key properties of [1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 489.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 67045463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).