(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C15H8F2N4O — CID 59569607

IUPAC(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILES[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1
InChIInChI=1S/C15H8F2N4O/c1-19-7-4-8-9(6-21-15(8)20-5-7)14(22)12-10(16)2-3-11(18)13(12)17/h2-6H,18H2,(H,20,21)
InChIKeyAPHAPBYMJXVHHG-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.21
Rot. Bonds2

About (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 59569607) has the molecular formula C15H8F2N4O and a molecular weight of 298.25 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID59569607
Molecular FormulaC15H8F2N4O
Molecular Weight298.25 g/mol
Exact Mass298.07
IUPAC Name(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILES[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1
InChIInChI=1S/C15H8F2N4O/c1-19-7-4-8-9(6-21-15(8)20-5-7)14(22)12-10(16)2-3-11(18)13(12)17/h2-6H,18H2,(H,20,21)
InChIKeyAPHAPBYMJXVHHG-UHFFFAOYSA-N
XLogP3.21
TPSA76.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide
CID 88580347
(3-amino-6-chloro-2-fluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68669752
(3-amino-2,6-difluorophenyl)-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68754499
(3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 66647035
N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 87693424
(3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 89103743
(3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68750642
(3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68755089
(3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 89103779
(3-amino-6-chloro-2-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68751735
(2,6-difluoro-3-methylphenyl)-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143384890
(3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68755325

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 59569607) is (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is [C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is APHAPBYMJXVHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N4O/c1-19-7-4-8-9(6-21-15(8)20-5-7)14(22)12-10(16)2-3-11(18)13(12)17/h2-6H,18H2,(H,20,21).
What are the key properties of (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 298.25 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 59569607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).