N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid

C22H20BBrFN5O2 — CID 22965689

IUPACN-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid
SMILESCB(O)NCC(=O)Nc1nc2c(cc1Br)c(-c1ccncc1)c(-c1ccc(F)cc1)n2C
InChIInChI=1S/C22H20BBrFN5O2/c1-23(32)27-12-18(31)28-21-17(24)11-16-19(13-7-9-26-10-8-13)20(30(2)22(16)29-21)14-3-5-15(25)6-4-14/h3-11,27,32H,12H2,1-2H3,(H,28,29,31)
InChIKeyGVAPCSJKUYWVDC-UHFFFAOYSA-N
MW496.15 g/mol
LogP3.84
Rot. Bonds6

About N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid

N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid (PubChem CID 22965689) has the molecular formula C22H20BBrFN5O2 and a molecular weight of 496.15 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid
PubChem CID22965689
Molecular FormulaC22H20BBrFN5O2
Molecular Weight496.15 g/mol
Exact Mass495.09
IUPAC NameN-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid
SMILESCB(O)NCC(=O)Nc1nc2c(cc1Br)c(-c1ccncc1)c(-c1ccc(F)cc1)n2C
InChIInChI=1S/C22H20BBrFN5O2/c1-23(32)27-12-18(31)28-21-17(24)11-16-19(13-7-9-26-10-8-13)20(30(2)22(16)29-21)14-3-5-15(25)6-4-14/h3-11,27,32H,12H2,1-2H3,(H,28,29,31)
InChIKeyGVAPCSJKUYWVDC-UHFFFAOYSA-N
XLogP3.84
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.15
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid with MolForge

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Related Compounds

N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
CID 44444862
6-Bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine
CID 10229900
N-[[2-(4-fluorophenyl)-3-[2-[(1S)-1-phenylethyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]acetamide
CID 44419856
6-(1'-Oxo-ethylamino)-3-(4-pyridyl)-2-(4-fluorophenyl)-7-aza-indole
CID 12968335
Cyclohexyl-[4-(1-acetyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-amine
CID 44415978
4-[6-Bromo-2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 10205198
US10202375, Example 2
CID 121271673
1-(3-Bromophenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 46878942
N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 71525283
3-({2-[9-(3-fluorobenzyl)-5,6,8,9-tetrahydro-7H-pyrido[4',3':4,5]pyrrolo[2,3-b]pyridin-7-yl]-2-oxoethyl}amino)-2,2-dimethylpropanoic acid hydrochloride
CID 89523915
2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
CID 90412283
1-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 90412438

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid?
The IUPAC name of N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid (CID 22965689) is N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid.
What is the SMILES notation for N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid?
The canonical SMILES for N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid is CB(O)NCC(=O)Nc1nc2c(cc1Br)c(-c1ccncc1)c(-c1ccc(F)cc1)n2C.
What is the InChIKey of N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid?
The InChIKey is GVAPCSJKUYWVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BBrFN5O2/c1-23(32)27-12-18(31)28-21-17(24)11-16-19(13-7-9-26-10-8-13)20(30(2)22(16)29-21)14-3-5-15(25)6-4-14/h3-11,27,32H,12H2,1-2H3,(H,28,29,31).
What are the key properties of N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid?
N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid has a molecular weight of 496.15 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]-methylboronamidic acid is sourced from PubChem (CID 22965689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).