1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide

C21H21BrFN3O2 — CID 139765173

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCCCc1c(C(=O)CC)c2ccc(C(N)=O)nc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C21H21BrFN3O2/c1-3-5-17-19(18(27)4-2)14-8-9-16(20(24)28)25-21(14)26(17)11-12-6-7-13(22)10-15(12)23/h6-10H,3-5,11H2,1-2H3,(H2,24,28)
InChIKeyGIINAWSPVYRIEB-UHFFFAOYSA-N
MW446.32 g/mol
LogP4.63
Rot. Bonds7

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide

1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 139765173) has the molecular formula C21H21BrFN3O2 and a molecular weight of 446.32 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID139765173
Molecular FormulaC21H21BrFN3O2
Molecular Weight446.32 g/mol
Exact Mass445.08
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCCCc1c(C(=O)CC)c2ccc(C(N)=O)nc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C21H21BrFN3O2/c1-3-5-17-19(18(27)4-2)14-8-9-16(20(24)28)25-21(14)26(17)11-12-6-7-13(22)10-15(12)23/h6-10H,3-5,11H2,1-2H3,(H2,24,28)
InChIKeyGIINAWSPVYRIEB-UHFFFAOYSA-N
XLogP4.63
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide with MolForge

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Related Compounds

3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 139765138
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CID 10089402
1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one
CID 54147653
1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole
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CID 79542917
2-bromo-3-(4-bromo-2-fluorophenyl)propanamide
CID 104513020
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
CID 155920144
3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione
CID 14459004
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
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1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 90828095
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 43438813
3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
CID 116551805

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide (CID 139765173) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide is CCCc1c(C(=O)CC)c2ccc(C(N)=O)nc2n1Cc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is GIINAWSPVYRIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O2/c1-3-5-17-19(18(27)4-2)14-8-9-16(20(24)28)25-21(14)26(17)11-12-6-7-13(22)10-15(12)23/h6-10H,3-5,11H2,1-2H3,(H2,24,28).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide?
1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 446.32 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propanoyl-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 139765173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).