(2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C16H12F2N2O3S — CID 91297376

IUPAC(2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCc1ccc(F)c(C(=O)c2c[nH]c3ncc(S(C)(=O)=O)cc23)c1F
InChIInChI=1S/C16H12F2N2O3S/c1-8-3-4-12(17)13(14(8)18)15(21)11-7-20-16-10(11)5-9(6-19-16)24(2,22)23/h3-7H,1-2H3,(H,19,20)
InChIKeyFZRWPYGYMSVBLQ-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.78
Rot. Bonds3

About (2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

(2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 91297376) has the molecular formula C16H12F2N2O3S and a molecular weight of 350.35 g/mol. Its IUPAC name is (2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID91297376
Molecular FormulaC16H12F2N2O3S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC Name(2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCc1ccc(F)c(C(=O)c2c[nH]c3ncc(S(C)(=O)=O)cc23)c1F
InChIInChI=1S/C16H12F2N2O3S/c1-8-3-4-12(17)13(14(8)18)15(21)11-7-20-16-10(11)5-9(6-19-16)24(2,22)23/h3-7H,1-2H3,(H,19,20)
InChIKeyFZRWPYGYMSVBLQ-UHFFFAOYSA-N
XLogP2.78
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-difluoro-3-methylphenyl)-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143384890
(2,6-difluoro-3-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58065981
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]methanesulfonamide
CID 66646690
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 58086673
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
CID 66646842
3-(5-ethoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorobenzamide
CID 68669544
(3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
CID 167398924
1,1,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 52953184
N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646955
(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59569607
N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 118100708

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 91297376) is (2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(S(C)(=O)=O)cc23)c1F.
What is the InChIKey of (2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is FZRWPYGYMSVBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3S/c1-8-3-4-12(17)13(14(8)18)15(21)11-7-20-16-10(11)5-9(6-19-16)24(2,22)23/h3-7H,1-2H3,(H,19,20).
What are the key properties of (2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 350.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 91297376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).