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

C20H12F2N6OS — CID 89103830

IUPAC(3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(-n5cccn5)s4)cc23)c1F
InChIInChI=1S/C20H12F2N6OS/c21-13-2-3-14(23)17(22)16(13)18(29)12-8-25-19-11(12)6-10(7-24-19)15-9-26-20(30-15)28-5-1-4-27-28/h1-9H,23H2,(H,24,25)
InChIKeyRTVKOGYAWRPIPU-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.96
Rot. Bonds4

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

(3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 89103830) has the molecular formula C20H12F2N6OS and a molecular weight of 422.42 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID89103830
Molecular FormulaC20H12F2N6OS
Molecular Weight422.42 g/mol
Exact Mass422.08
IUPAC Name(3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(-n5cccn5)s4)cc23)c1F
InChIInChI=1S/C20H12F2N6OS/c21-13-2-3-14(23)17(22)16(13)18(29)12-8-25-19-11(12)6-10(7-24-19)15-9-26-20(30-15)28-5-1-4-27-28/h1-9H,23H2,(H,24,25)
InChIKeyRTVKOGYAWRPIPU-UHFFFAOYSA-N
XLogP3.96
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 89103830) is (3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(-n5cccn5)s4)cc23)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is RTVKOGYAWRPIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N6OS/c21-13-2-3-14(23)17(22)16(13)18(29)12-8-25-19-11(12)6-10(7-24-19)15-9-26-20(30-15)28-5-1-4-27-28/h1-9H,23H2,(H,24,25).
What are the key properties of (3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 422.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 89103830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).