4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid

C19H15FN4O2S — CID 145019592

IUPAC4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(-c2cnc3c(c2)c(-c2c[nH]c(C(=O)O)c2)c(C)n3SF)ccn1
InChIInChI=1S/C19H15FN4O2S/c1-10-5-12(3-4-21-10)13-6-15-17(14-7-16(19(25)26)22-9-14)11(2)24(27-20)18(15)23-8-13/h3-9,22H,1-2H3,(H,25,26)
InChIKeyJQOMJJYWINKYCD-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.79
Rot. Bonds4

About 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid

4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 145019592) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID145019592
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC Name4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(-c2cnc3c(c2)c(-c2c[nH]c(C(=O)O)c2)c(C)n3SF)ccn1
InChIInChI=1S/C19H15FN4O2S/c1-10-5-12(3-4-21-10)13-6-15-17(14-7-16(19(25)26)22-9-14)11(2)24(27-20)18(15)23-8-13/h3-9,22H,1-2H3,(H,25,26)
InChIKeyJQOMJJYWINKYCD-UHFFFAOYSA-N
XLogP4.79
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
5-{2-(Ethylcarbamoyl)-4-[3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]-1h-Pyrrolo[2,3-B]pyridin-5-Yl}pyridine-3-Carboxylic Acid
CID 57411983
1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 7144623
4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44529972
4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 57394914
5-[2-(propylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705686
5-[2-(ethylcarbamoyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705689
2-cyclopentyl-4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 145963643
4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
CID 162661255
2-(Ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 44571955
4-Methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 135914622
6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid
CID 59362360

Frequently Asked Questions

What is the IUPAC name of 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid (CID 145019592) is 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid is Cc1cc(-c2cnc3c(c2)c(-c2c[nH]c(C(=O)O)c2)c(C)n3SF)ccn1.
What is the InChIKey of 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is JQOMJJYWINKYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c1-10-5-12(3-4-21-10)13-6-15-17(14-7-16(19(25)26)22-9-14)11(2)24(27-20)18(15)23-8-13/h3-9,22H,1-2H3,(H,25,26).
What are the key properties of 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid?
4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 145019592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).