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

C21H12F2N4OS — CID 70922915

IUPAC(2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c(F)cccc1F)c1c[nH]c2ncc(-c3ccc(-c4ccn[nH]4)s3)cc12
InChIInChI=1S/C21H12F2N4OS/c22-14-2-1-3-15(23)19(14)20(28)13-10-25-21-12(13)8-11(9-24-21)17-4-5-18(29-17)16-6-7-26-27-16/h1-10H,(H,24,25)(H,26,27)
InChIKeyFDBRFNVGUFCGQP-UHFFFAOYSA-N
MW406.42 g/mol
LogP5.19
Rot. Bonds4

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

(2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 70922915) has the molecular formula C21H12F2N4OS and a molecular weight of 406.42 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID70922915
Molecular FormulaC21H12F2N4OS
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC Name(2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c(F)cccc1F)c1c[nH]c2ncc(-c3ccc(-c4ccn[nH]4)s3)cc12
InChIInChI=1S/C21H12F2N4OS/c22-14-2-1-3-15(23)19(14)20(28)13-10-25-21-12(13)8-11(9-24-21)17-4-5-18(29-17)16-6-7-26-27-16/h1-10H,(H,24,25)(H,26,27)
InChIKeyFDBRFNVGUFCGQP-UHFFFAOYSA-N
XLogP5.19
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 70922915) is (2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1c(F)cccc1F)c1c[nH]c2ncc(-c3ccc(-c4ccn[nH]4)s3)cc12.
What is the InChIKey of (2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is FDBRFNVGUFCGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N4OS/c22-14-2-1-3-15(23)19(14)20(28)13-10-25-21-12(13)8-11(9-24-21)17-4-5-18(29-17)16-6-7-26-27-16/h1-10H,(H,24,25)(H,26,27).
What are the key properties of (2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 406.42 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 70922915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).