(3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C20H12ClF2N3O — CID 68750642

IUPAC(3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)c1Cl
InChIInChI=1S/C20H12ClF2N3O/c21-18-16(24)6-5-15(23)17(18)19(27)14-9-26-20-13(14)7-11(8-25-20)10-1-3-12(22)4-2-10/h1-9H,24H2,(H,25,26)
InChIKeyVDOJVSYNEPBTBO-UHFFFAOYSA-N
MW383.79 g/mol
LogP4.97
Rot. Bonds3

About (3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 68750642) has the molecular formula C20H12ClF2N3O and a molecular weight of 383.79 g/mol. Its IUPAC name is (3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID68750642
Molecular FormulaC20H12ClF2N3O
Molecular Weight383.79 g/mol
Exact Mass383.06
IUPAC Name(3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)c1Cl
InChIInChI=1S/C20H12ClF2N3O/c21-18-16(24)6-5-15(23)17(18)19(27)14-9-26-20-13(14)7-11(8-25-20)10-1-3-12(22)4-2-10/h1-9H,24H2,(H,25,26)
InChIKeyVDOJVSYNEPBTBO-UHFFFAOYSA-N
XLogP4.97
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 54.97
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

(3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 89103743
(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59569607
2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 67375509
(3-amino-6-chloro-2-fluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68669752
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
(3-amino-2,6-difluorophenyl)-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68754499
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclobutanesulfonamide
CID 135248904
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
CID 129047871
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;oxalic acid
CID 46940825
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 144729571
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-phenylethanesulfonamide
CID 135240278
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone
CID 123636513

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 68750642) is (3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)c1Cl.
What is the InChIKey of (3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is VDOJVSYNEPBTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N3O/c21-18-16(24)6-5-15(23)17(18)19(27)14-9-26-20-13(14)7-11(8-25-20)10-1-3-12(22)4-2-10/h1-9H,24H2,(H,25,26).
What are the key properties of (3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 383.79 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 68750642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).