6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide

C31H25F2N9O5S — CID 158311876

IUPAC6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide
SMILESCN(C)S(=O)(=O)CC(=O)c1cccc(-n2ccc(-c3cncc(F)c3)n2)n1.O=C(O)c1cccc(-n2ccc(-c3cncc(F)c3)n2)n1
InChIInChI=1S/C17H16FN5O3S.C14H9FN4O2/c1-22(2)27(25,26)11-16(24)15-4-3-5-17(20-15)23-7-6-14(21-23)12-8-13(18)10-19-9-12;15-10-6-9(7-16-8-10)11-4-5-19(18-11)13-3-1-2-12(17-13)14(20)21/h3-10H,11H2,1-2H3;1-8H,(H,20,21)
InChIKeyGNTVCHATYZTSGF-UHFFFAOYSA-N
MW673.66 g/mol
LogP3.71
Rot. Bonds9

About 6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide

6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide (PubChem CID 158311876) has the molecular formula C31H25F2N9O5S and a molecular weight of 673.66 g/mol. Its IUPAC name is 6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide.

Molecular Properties

Compound Name6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide
PubChem CID158311876
Molecular FormulaC31H25F2N9O5S
Molecular Weight673.66 g/mol
Exact Mass673.17
IUPAC Name6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide
SMILESCN(C)S(=O)(=O)CC(=O)c1cccc(-n2ccc(-c3cncc(F)c3)n2)n1.O=C(O)c1cccc(-n2ccc(-c3cncc(F)c3)n2)n1
InChIInChI=1S/C17H16FN5O3S.C14H9FN4O2/c1-22(2)27(25,26)11-16(24)15-4-3-5-17(20-15)23-7-6-14(21-23)12-8-13(18)10-19-9-12;15-10-6-9(7-16-8-10)11-4-5-19(18-11)13-3-1-2-12(17-13)14(20)21/h3-10H,11H2,1-2H3;1-8H,(H,20,21)
InChIKeyGNTVCHATYZTSGF-UHFFFAOYSA-N
XLogP3.71
TPSA178.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.66
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide?
The IUPAC name of 6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide (CID 158311876) is 6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide.
What is the SMILES notation for 6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide?
The canonical SMILES for 6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide is CN(C)S(=O)(=O)CC(=O)c1cccc(-n2ccc(-c3cncc(F)c3)n2)n1.O=C(O)c1cccc(-n2ccc(-c3cncc(F)c3)n2)n1.
What is the InChIKey of 6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide?
The InChIKey is GNTVCHATYZTSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3S.C14H9FN4O2/c1-22(2)27(25,26)11-16(24)15-4-3-5-17(20-15)23-7-6-14(21-23)12-8-13(18)10-19-9-12;15-10-6-9(7-16-8-10)11-4-5-19(18-11)13-3-1-2-12(17-13)14(20)21/h3-10H,11H2,1-2H3;1-8H,(H,20,21).
What are the key properties of 6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide?
6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide has a molecular weight of 673.66 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]pyridine-2-carboxylic acid;2-[6-[3-(5-fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridinyl]-N,N-dimethyl-2-oxoethanesulfonamide is sourced from PubChem (CID 158311876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).