(5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C14H8BrClFN3O — CID 115512799

IUPAC(5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESNc1cc(C(=O)c2c[nH]c3nccc(Cl)c23)c(Br)cc1F
InChIInChI=1S/C14H8BrClFN3O/c15-8-4-10(17)11(18)3-6(8)13(21)7-5-20-14-12(7)9(16)1-2-19-14/h1-5H,18H2,(H,19,20)
InChIKeyBTIMAXAKDLZDKQ-UHFFFAOYSA-N
MW368.59 g/mol
LogP3.93
Rot. Bonds2

About (5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

(5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 115512799) has the molecular formula C14H8BrClFN3O and a molecular weight of 368.59 g/mol. Its IUPAC name is (5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID115512799
Molecular FormulaC14H8BrClFN3O
Molecular Weight368.59 g/mol
Exact Mass366.95
IUPAC Name(5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESNc1cc(C(=O)c2c[nH]c3nccc(Cl)c23)c(Br)cc1F
InChIInChI=1S/C14H8BrClFN3O/c15-8-4-10(17)11(18)3-6(8)13(21)7-5-20-14-12(7)9(16)1-2-19-14/h1-5H,18H2,(H,19,20)
InChIKeyBTIMAXAKDLZDKQ-UHFFFAOYSA-N
XLogP3.93
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512798
(3-amino-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512800
(5-chloro-2-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512689
(2-aminophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512791
(3-amino-2,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 107123749
(4-chloro-3-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 107998394
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-5-methylphenyl)methanone
CID 115512690
(3-bromo-5-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512642
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone
CID 115512779
(3-bromo-2-methylphenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512724
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882309
(3-bromo-4-methylphenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512647

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 115512799) is (5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is Nc1cc(C(=O)c2c[nH]c3nccc(Cl)c23)c(Br)cc1F.
What is the InChIKey of (5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is BTIMAXAKDLZDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN3O/c15-8-4-10(17)11(18)3-6(8)13(21)7-5-20-14-12(7)9(16)1-2-19-14/h1-5H,18H2,(H,19,20).
What are the key properties of (5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 368.59 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 115512799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).