2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide

C21H12F2N6O2S — CID 70922287

IUPAC2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESNC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(-n5cccn5)s4)cc23)c1F
InChIInChI=1S/C21H12F2N6O2S/c22-14-3-2-11(19(24)31)17(23)16(14)18(30)13-8-26-20-12(13)6-10(7-25-20)15-9-27-21(32-15)29-5-1-4-28-29/h1-9H,(H2,24,31)(H,25,26)
InChIKeyRSYMTGDNQDBXFO-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.48
Rot. Bonds5

About 2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide

2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (PubChem CID 70922287) has the molecular formula C21H12F2N6O2S and a molecular weight of 450.43 g/mol. Its IUPAC name is 2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
PubChem CID70922287
Molecular FormulaC21H12F2N6O2S
Molecular Weight450.43 g/mol
Exact Mass450.07
IUPAC Name2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESNC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(-n5cccn5)s4)cc23)c1F
InChIInChI=1S/C21H12F2N6O2S/c22-14-3-2-11(19(24)31)17(23)16(14)18(30)13-8-26-20-12(13)6-10(7-25-20)15-9-27-21(32-15)29-5-1-4-28-29/h1-9H,(H2,24,31)(H,25,26)
InChIKeyRSYMTGDNQDBXFO-UHFFFAOYSA-N
XLogP3.48
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The IUPAC name of 2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (CID 70922287) is 2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.
What is the SMILES notation for 2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The canonical SMILES for 2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is NC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(-n5cccn5)s4)cc23)c1F.
What is the InChIKey of 2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The InChIKey is RSYMTGDNQDBXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N6O2S/c22-14-3-2-11(19(24)31)17(23)16(14)18(30)13-8-26-20-12(13)6-10(7-25-20)15-9-27-21(32-15)29-5-1-4-28-29/h1-9H,(H2,24,31)(H,25,26).
What are the key properties of 2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide has a molecular weight of 450.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is sourced from PubChem (CID 70922287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).