2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide

C25H16F2N4O3 — CID 68749375

IUPAC2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESCc1onc(-c2ccccc2)c1-c1cnc2[nH]cc(C(=O)c3c(F)ccc(C(N)=O)c3F)c2c1
InChIInChI=1S/C25H16F2N4O3/c1-12-19(22(31-34-12)13-5-3-2-4-6-13)14-9-16-17(11-30-25(16)29-10-14)23(32)20-18(26)8-7-15(21(20)27)24(28)33/h2-11H,1H3,(H2,28,33)(H,29,30)
InChIKeyOCYWPGRJLCGSMX-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.80
Rot. Bonds5

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

2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (PubChem CID 68749375) has the molecular formula C25H16F2N4O3 and a molecular weight of 458.42 g/mol. Its IUPAC name is 2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
PubChem CID68749375
Molecular FormulaC25H16F2N4O3
Molecular Weight458.42 g/mol
Exact Mass458.12
IUPAC Name2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESCc1onc(-c2ccccc2)c1-c1cnc2[nH]cc(C(=O)c3c(F)ccc(C(N)=O)c3F)c2c1
InChIInChI=1S/C25H16F2N4O3/c1-12-19(22(31-34-12)13-5-3-2-4-6-13)14-9-16-17(11-30-25(16)29-10-14)23(32)20-18(26)8-7-15(21(20)27)24(28)33/h2-11H,1H3,(H2,28,33)(H,29,30)
InChIKeyOCYWPGRJLCGSMX-UHFFFAOYSA-N
XLogP4.80
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 135566739
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 71597270
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
4-[3[(2-chloro-6-fluoro-phenyl)-methoxy-methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267709
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
CID 164615818
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-N-hydroxyheptanamide
CID 168275989
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
4-[3-[(5-fluoro-2-methoxy-3-pyridyl)-methoxy-methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267506
4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267508
(2-chloro-6-fluoro-phenyl)-[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 86267714
[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(5-fluoro-2-methoxy-3-pyridyl)methanol
CID 86267715
4-[3-[(4,4-difluorocyclohexyl)-methoxy-methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90426108

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The IUPAC name of 2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (CID 68749375) is 2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.
What is the SMILES notation for 2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The canonical SMILES for 2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is Cc1onc(-c2ccccc2)c1-c1cnc2[nH]cc(C(=O)c3c(F)ccc(C(N)=O)c3F)c2c1.
What is the InChIKey of 2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The InChIKey is OCYWPGRJLCGSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N4O3/c1-12-19(22(31-34-12)13-5-3-2-4-6-13)14-9-16-17(11-30-25(16)29-10-14)23(32)20-18(26)8-7-15(21(20)27)24(28)33/h2-11H,1H3,(H2,28,33)(H,29,30).
What are the key properties of 2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide has a molecular weight of 458.42 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is sourced from PubChem (CID 68749375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).