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

C14H8ClF2N3O — CID 115512798

IUPAC(2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESNc1cc(F)c(F)cc1C(=O)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C14H8ClF2N3O/c15-8-1-2-19-14-12(8)7(5-20-14)13(21)6-3-9(16)10(17)4-11(6)18/h1-5H,18H2,(H,19,20)
InChIKeyQHFUBSJOAPCQMG-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.31
Rot. Bonds2

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

(2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 115512798) has the molecular formula C14H8ClF2N3O and a molecular weight of 307.69 g/mol. Its IUPAC name is (2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID115512798
Molecular FormulaC14H8ClF2N3O
Molecular Weight307.69 g/mol
Exact Mass307.03
IUPAC Name(2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESNc1cc(F)c(F)cc1C(=O)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C14H8ClF2N3O/c15-8-1-2-19-14-12(8)7(5-20-14)13(21)6-3-9(16)10(17)4-11(6)18/h1-5H,18H2,(H,19,20)
InChIKeyQHFUBSJOAPCQMG-UHFFFAOYSA-N
XLogP3.31
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512799
(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-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512800
(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
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone
CID 115512779
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882309
2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid
CID 115512759
(3-bromo-5-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512642
(3-amino-4-methoxyphenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512784

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 115512798) is (2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is Nc1cc(F)c(F)cc1C(=O)c1c[nH]c2nccc(Cl)c12.
What is the InChIKey of (2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is QHFUBSJOAPCQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2N3O/c15-8-1-2-19-14-12(8)7(5-20-14)13(21)6-3-9(16)10(17)4-11(6)18/h1-5H,18H2,(H,19,20).
What are the key properties of (2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 307.69 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 115512798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).