N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide

C16H9BrF5N3O — CID 58087276

IUPACN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(F)c(Cc2c[nH]c3ncc(Br)cc23)c1F)C(F)(F)F
InChIInChI=1S/C16H9BrF5N3O/c17-8-4-9-7(5-23-14(9)24-6-8)3-10-11(18)1-2-12(13(10)19)25-15(26)16(20,21)22/h1-2,4-6H,3H2,(H,23,24)(H,25,26)
InChIKeyUHHWALRWGNAXGH-UHFFFAOYSA-N
MW434.16 g/mol
LogP4.70
Rot. Bonds3

About N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide

N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide (PubChem CID 58087276) has the molecular formula C16H9BrF5N3O and a molecular weight of 434.16 g/mol. Its IUPAC name is N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide
PubChem CID58087276
Molecular FormulaC16H9BrF5N3O
Molecular Weight434.16 g/mol
Exact Mass432.98
IUPAC NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(F)c(Cc2c[nH]c3ncc(Br)cc23)c1F)C(F)(F)F
InChIInChI=1S/C16H9BrF5N3O/c17-8-4-9-7(5-23-14(9)24-6-8)3-10-11(18)1-2-12(13(10)19)25-15(26)16(20,21)22/h1-2,4-6H,3H2,(H,23,24)(H,25,26)
InChIKeyUHHWALRWGNAXGH-UHFFFAOYSA-N
XLogP4.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.16
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea
CID 58087144
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide
CID 86665130
N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
CID 58087408
2,4-difluoro-3-[(5-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol
CID 58182229
N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 58086297
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 58086673
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-chloro-2-fluorophenyl)methanone
CID 58086773
N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanamide
CID 141399732
(3-amino-2-ethyl-6-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 162741571
N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
CID 59569597
2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline
CID 58087397
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,4,6-trifluorophenyl)methanone
CID 106884906

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide (CID 58087276) is N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide is O=C(Nc1ccc(F)c(Cc2c[nH]c3ncc(Br)cc23)c1F)C(F)(F)F.
What is the InChIKey of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide?
The InChIKey is UHHWALRWGNAXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF5N3O/c17-8-4-9-7(5-23-14(9)24-6-8)3-10-11(18)1-2-12(13(10)19)25-15(26)16(20,21)22/h1-2,4-6H,3H2,(H,23,24)(H,25,26).
What are the key properties of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide?
N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide has a molecular weight of 434.16 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58087276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).