(3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C19H14F2N4O2 — CID 68751957

IUPAC(3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCc1noc(C)c1-c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1
InChIInChI=1S/C19H14F2N4O2/c1-8-15(9(2)27-25-8)10-5-11-12(7-24-19(11)23-6-10)18(26)16-13(20)3-4-14(22)17(16)21/h3-7H,22H2,1-2H3,(H,23,24)
InChIKeyFFGBJJANHKLOQV-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.93
Rot. Bonds3

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

(3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 68751957) has the molecular formula C19H14F2N4O2 and a molecular weight of 368.34 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID68751957
Molecular FormulaC19H14F2N4O2
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name(3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCc1noc(C)c1-c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1
InChIInChI=1S/C19H14F2N4O2/c1-8-15(9(2)27-25-8)10-5-11-12(7-24-19(11)23-6-10)18(26)16-13(20)3-4-14(22)17(16)21/h3-7H,22H2,1-2H3,(H,23,24)
InChIKeyFFGBJJANHKLOQV-UHFFFAOYSA-N
XLogP3.93
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 68751957) is (3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Cc1noc(C)c1-c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is FFGBJJANHKLOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2/c1-8-15(9(2)27-25-8)10-5-11-12(7-24-19(11)23-6-10)18(26)16-13(20)3-4-14(22)17(16)21/h3-7H,22H2,1-2H3,(H,23,24).
What are the key properties of (3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 368.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 68751957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).