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

C22H13F2N5O2S — CID 70922149

IUPAC2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESNC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(-c5ccn[nH]5)s4)cc23)c1F
InChIInChI=1S/C22H13F2N5O2S/c23-14-2-1-11(21(25)31)19(24)18(14)20(30)13-9-27-22-12(13)7-10(8-26-22)16-3-4-17(32-16)15-5-6-28-29-15/h1-9H,(H2,25,31)(H,26,27)(H,28,29)
InChIKeyNSWCNJLXUJKWJP-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.29
Rot. Bonds5

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

2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (PubChem CID 70922149) has the molecular formula C22H13F2N5O2S and a molecular weight of 449.44 g/mol. Its IUPAC name is 2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
PubChem CID70922149
Molecular FormulaC22H13F2N5O2S
Molecular Weight449.44 g/mol
Exact Mass449.08
IUPAC Name2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESNC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(-c5ccn[nH]5)s4)cc23)c1F
InChIInChI=1S/C22H13F2N5O2S/c23-14-2-1-11(21(25)31)19(24)18(14)20(30)13-9-27-22-12(13)7-10(8-26-22)16-3-4-17(32-16)15-5-6-28-29-15/h1-9H,(H2,25,31)(H,26,27)(H,28,29)
InChIKeyNSWCNJLXUJKWJP-UHFFFAOYSA-N
XLogP4.29
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The IUPAC name of 2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (CID 70922149) is 2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.
What is the SMILES notation for 2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The canonical SMILES for 2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is NC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(-c5ccn[nH]5)s4)cc23)c1F.
What is the InChIKey of 2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The InChIKey is NSWCNJLXUJKWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N5O2S/c23-14-2-1-11(21(25)31)19(24)18(14)20(30)13-9-27-22-12(13)7-10(8-26-22)16-3-4-17(32-16)15-5-6-28-29-15/h1-9H,(H2,25,31)(H,26,27)(H,28,29).
What are the key properties of 2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide has a molecular weight of 449.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is sourced from PubChem (CID 70922149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).